(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta(a)phenanthren-3-ol

HCID 11069352
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
32138-69-5
Standard SMILES
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(I)=CC[C@@H]12
InChIKey
DHZJEYGWSNDRGN-USOAJAOKSA-N
Molecular formula
C19H27IO
Average molar mass
398.3 g/mol
Monoisotopic mass
398.11066348

Names & identifiers

Preferred name
(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta(a)phenanthren-3-ol
IUPAC
(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
English name
17-Iodoandrosta-5,16-dien-3beta-ol
Molecular formula
C19H27IO
Molecular weight
398.32

Names & synonyms

(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta(a)phenanthren-3-olRefChem:401600692-056-332138-69-517-Iodoandrosta-5,16-dien-3beta-ol(3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3beta)-17-Iodoandrosta-5,16-dien-3-olC19H27IOMFCD00199204Abiraterone Impurity N2K65A8PY7MT
Show more names
BNKY019-AA02Hydroxy Abiraterone1-((8R,9S,10R,13S,14S)Abiraterone Impurity 25Abiraterone Impurity 34Abiraterone Impurity 69Abiraterone Impurity 02Abiraterone Hydroxy Impurity17-iodo-5,16-androstadien-3-ol17-Iodoandrosta-5,16-dien-3β-ol
SCHEMBL939291SCHEMBL28538999DTXSID40454083DHZJEYGWSNDRGN-USOAJAOKSA-NCS-M1865AKOS01600424417-iodo-androsta-5,16-dien-3beta-olAC-25765

Database identifiers

CAS
32138-69-5
PubChem CID
11069352
DTXSID
DTXSID40454083
UNII
K65A8PY7MT
EC Number
692-056-3
Nikkaji
J1.863.333G

Properties

Computed structural properties

XLogP
4.7
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
21

Physicochemical properties

Melting point
175 · 175-176℃
Boiling point
447.5 · 447.5±45.0 °C(Predicted)
Density
1.45 · 1.45
storage temp.
2 · 2-8°C(protect from light)
solubility
Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
pka
14.69 · 14.69±0.70(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Danger

H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P260, P261, P264, P270, P272, P273, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (33.3%)

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Applications

Uses17-Iodoandrosta-5,16-dien-3β-ol is used in synthesis of Oxoabiraterone Acetate.Also, in preparation of Abiraterone Acetate.

Upstream & downstream products

Suppliers100 total

济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Shanghai Yingrui Biopharma Co.,Ltd21-33585366 · [email protected]
Hebei shuoxi biotechnology co. LTD+8613081092107
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

Related reactions

3 records
New reaction record

Compound notes

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