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Home> Encyclopedia >   /  Dermatological agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Hormones and synthetic substitutes  /  Vitamins, Amino Acids and Coenzymes
T6810823 structure
T6810823 structure

T6810823

Iupac Name:[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CAS No.:50-03-3
Molecular Weight:404.49658
1. Names and Identifiers
1.1 Name
T6810823
1.2 Synonyms

ethyl 1-cyclopentaneamidocyclohexane-1-carboxylate MCULE-3445403679 MOLPORT-009-346-330 Z770176014 ZINC58264707

1.3 CAS No.
50-03-3
1.4 CID
5744
1.5 Molecular Formula
C19H29N3O2 (isomer)
1.6 Inchi
InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
1.7 InChkey
ALEXXDVDDISNDU-JZYPGELDSA-N
1.8 Canonical Smiles
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O
1.9 Isomers Smiles
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
2. Properties
3.1 Melting point
222-225℃
3.1 Refractive index
1.572
3.1 Precise Quality
404.22000
3.1 PSA
100.90000
3.1 logP
2.35240
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
R63
4.1 Safety Statements
S36;S37
4.1 Hazard Declaration
H361
4.1 RIDADR
OTH
4.1 Caution Statement
P280
4.1 WGK Germany
3
4.1 RTECS
GM8960000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

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:404.49658g/mol
  • Molecular Formula:C19H29N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:404.21988874
  • Monoisotopic Mass:404.21988874
  • Complexity:786
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:101
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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