Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Others  /  Custom Manufacturing
mfcd18319758 structure
mfcd18319758 structure

mfcd18319758

Iupac Name:methyl (1S,2R,18R,19R,22R,34S,37R,40R)-22-amino-2-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-64-[(2S,3R,4S,5S,6R)-3-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate;sulfuric acid
CAS No.: 11140-99-1
Molecular Weight:1871.74036
Modify Date.: 2022-03-10 17:23
1. Names and Identifiers
1.1 Name
mfcd18319758
1.2 Synonyms

3-amino-5-(4-fluoro-2-hydroxyphenyl)benzoic acid 5-amino-4'-fluoro-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid 5-amino-4'-fluoro-2'-hydroxy[1,1'-biphenyl]-3-carboxylic acid DTXSID30689408 K-2511

1.3 CAS No.
11140-99-1
1.4 CID
46783382
1.5 Molecular Formula
C13H22Cl2N2O (isomer)
1.6 Inchi
InChI=1S/C95H110N8O44.H2O4S/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129;1-5(2,3)4/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126);(H2,1,2,3,4)/t31-,32-,44+,48+,54+,55+,56+,57-,59+,60+,61-,62+,63?,64+,65-,66-,67-,68+,69+,70+,71+,72+,73+,74-,75-,76-,77-,78+,79-,80+,82-,83+,91+,92-,93+,94?,95-;/m0./s1
1.7 InChkey
HHRPQUHYQBGHHF-ADHWPEJWSA-N
1.8 Canonical Smiles
CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)OC5C(C(C(C(O5)CO)O)O)O)C6=C(C=CC(=C6)C(C(=O)N3)NC(=O)C7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)OC)N)O.OS(=O)(=O)O
1.9 Isomers Smiles
C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2[C@H]3C(=O)NC(C4=C(C(=CC(=C4)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)[C@H]7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)OC1=CC=C(C=C1)[C@H]([C@@H]1C(=O)N[C@@H](C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)OC)N)O.OS(=O)(=O)O
2. Properties
3.1 Precise Quality
2164.63000
3.1 PSA
899.20000
3.1 logP
-2.70000
3. Safety and Handling
4.1 Risk Statements
36/38
4.1 Safety Statements
22-24/25-37/39-26
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 RIDADR
3249
4.1 WGK Germany
3
4.1 RTECS
VJ8650000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 1871.74036g/mol
  • Molecular Formula: C13H22Cl2N2O
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 2165.6323233
  • Monoisotopic Mass: 2164.6289685
  • Complexity: 4490
  • Rotatable Bond Count: 17
  • Hydrogen Bond Donor Count: 31
  • Hydrogen Bond Acceptor Count: 50
  • Topological Polar Surface Area: 899
  • Heavy Atom Count: 152
  • Defined Atom Stereocenter Count: 35
  • Undefined Atom Stereocenter Count: 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
6. Recommended Suppliers
Global9SuppliersView all >>
  • Products:We ZERchem, facing global High-tech pharmaceutical raw materials, high value-added new type intermediates fine chemicals custom synthesis, scale-up production and rare chemicals trade.
  • Tel:+86-571-82512721
  • Email:sales@zeerrui.com
Dihydrocyclosporin A
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2022/06/30
Inquire
  • Tel:+44 (0)208 191 7890
Ristocetin A sulfate
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/23
Inquire
  • Tel:86-576-88813233 88205808
Ristomycin, sulfate (salt)
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/25
Inquire
  • Products:Bimatoprost; Latanoprost; Travoprost; Tafluprost; Lubiprostone; Cloprostenol sodium; (+)-Cloprostenol isopropyl ester; Bimatoprost isopropyl este;
  • Tel:
RISTOCETIN SULFATE SALT
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2021/03/24
Inquire
  • Products:PEG Products,OLED Products,Research Products,Natural Products,
  • Tel:1-631-5046093
RISTOCETIN SULFATE SALT
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2014/04/25
Inquire