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Home> Encyclopedia >   /  Immune Function Agents  /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Vitamins, Amino Acids and Coenzymes
Carbonimidodithioicacid, cyano-, methyl phenyl ester (9CI) structure
Carbonimidodithioicacid, cyano-, methyl phenyl ester (9CI) structure

Carbonimidodithioicacid, cyano-, methyl phenyl ester (9CI)

Iupac Name:(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CAS No.:59865-13-3
Molecular Weight:1202.635
1. Names and Identifiers
1.1 Name
Carbonimidodithioicacid, cyano-, methyl phenyl ester (9CI)
1.2 Synonyms

[(methylthio)-(phenylthio)methylidene]cyanamide Carbonimidodithioic acid, cyano-, methyl phenyl ester (9CI) METHYL PHENYL CYANOCARBONIMIDODITHIOATE

1.3 CAS No.
59865-13-3
1.4 CID
5284373
1.5 Molecular Formula
C12H22O11 (isomer)
1.6 Inchi
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
1.7 InChkey
PMATZTZNYRCHOR-CGLBZJNRSA-N
1.8 Canonical Smiles
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
1.9 Isomers Smiles
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
2. 3D Conformer
3. Properties
3.1 Melting Point
148-151°C
3.2 Boiling Point
500.8°C at 760 mmHg
3.3 Refractive Index
1.467
3.4 Flash Point
214.3°C
4. Safety and Handling
4.1 Risk Statements
R45;R60;R22
4.2 Safety Statements
S53;S45
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 1B

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H350 May cause cancer

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:1202.635g/mol
  • Molecular Formula:C12H22O11
  • Compound Is Canonicalized:True
  • Exact Mass:1201.841
  • Monoisotopic Mass:1201.841
  • Complexity:2330
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:279A^2
  • Heavy Atom Count:85
  • Defined Atom Stereocenter Count:12
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADTzhgAYCAAPAAgCI ACFSEAAAAAAgAAAICIGIAAgCUBYAgSAUQAAGtgCYAAMYCAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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