(8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C21H32O2S — CID 56981335

IUPAC(8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(SCCO)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H32O2S/c1-20-9-7-15(24-12-11-22)13-14(20)3-4-16-17-5-6-19(23)21(17,2)10-8-18(16)20/h3,15-18,22H,4-13H2,1-2H3/t15?,16-,17-,18+,20-,21-/m0/s1
InChIKeyNJUNVNCLFKASLU-OYUJZYAMSA-N
MW348.55 g/mol
LogP4.61
Rot. Bonds3

About (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 56981335) has the molecular formula C21H32O2S and a molecular weight of 348.55 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID56981335
Molecular FormulaC21H32O2S
Molecular Weight348.55 g/mol
Exact Mass348.21
IUPAC Name(8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(SCCO)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H32O2S/c1-20-9-7-15(24-12-11-22)13-14(20)3-4-16-17-5-6-19(23)21(17,2)10-8-18(16)20/h3,15-18,22H,4-13H2,1-2H3/t15?,16-,17-,18+,20-,21-/m0/s1
InChIKeyNJUNVNCLFKASLU-OYUJZYAMSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71187748
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866
(3S,8R,9S,10R,13S,14S)-3-acetyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 40551375
(3S,8R,9S,10R,13S,14S)-3-(fluoromethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 54455472
sodium (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-olate
CID 91668474
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
sodium;hydride;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid
CID 173013746

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 56981335) is (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC(SCCO)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is NJUNVNCLFKASLU-OYUJZYAMSA-N. The full InChI is InChI=1S/C21H32O2S/c1-20-9-7-15(24-12-11-22)13-14(20)3-4-16-17-5-6-19(23)21(17,2)10-8-18(16)20/h3,15-18,22H,4-13H2,1-2H3/t15?,16-,17-,18+,20-,21-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 348.55 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 56981335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).