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Home> Encyclopedia >   /  Immune Function Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
Isohemipinic acid structure
Isohemipinic acid structure

Isohemipinic acid

Iupac Name:(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CAS No.:53123-88-9
Molecular Weight:914.17186
1. Names and Identifiers
1.1 Name
Isohemipinic acid
1.2 Synonyms

1,3-Benzenedicarboxylic acid, 4,5-dimethoxy- 4,5-Dimethoxy-1,3-benzenedicarboxylic acid 4,5-Dimethoxyisophthalic acid Isohemipic acid Isophthalic acid, 4,5-dimethoxy-

1.3 CAS No.
53123-88-9
1.4 CID
5284616
1.5 Inchi
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
1.6 InChkey
QFJCIRLUMZQUOT-HPLJOQBZSA-N
1.7 Canonical Smiles
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC
1.8 Isomers Smiles
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC
2. Properties
3.1 Density
2.08g/cm3
3.1 Melting point
183-185 oC
3.1 Refractive index
1.55
3.1 Vapour pressure
0.56 hPa ( 20 °C)
3.1 Precise Quality
913.55500
3.1 PSA
195.43000
3.1 logP
6.11850
3. Safety and Handling
4.1 Symbol
GHS02, GHS07
4.1 Signal Word
Danger
4.1 Risk Statements
R36/38
4.1 Safety Statements
S22;S24/25
4.1 Hazard Declaration
H225-H302 + H312 + H332-H319
4.1 RIDADR
UN 1648 3 / PGII
4.1 Caution Statement
P210-P280-P305 + P351 + P338
4.1 WGK Germany
2
4.1 RTECS
VE6250000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

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

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

5. Computational chemical data
  • Molecular Weight:914.17186g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:6
  • Exact Mass:913.55514157
  • Monoisotopic Mass:913.55514157
  • Complexity:1760
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:195
  • Heavy Atom Count:65
  • Defined Atom Stereocenter Count:15
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
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