(17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C23H34O2 — CID 143269647

IUPAC(17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC#CC12CCC(CO)CC1=CCC1C2CCC2(C)C1CC[C@]2(C)O
InChIInChI=1S/C23H34O2/c1-4-10-23-13-7-16(15-24)14-17(23)5-6-18-19-9-12-22(3,25)21(19,2)11-8-20(18)23/h5,16,18-20,24-25H,6-9,11-15H2,1-3H3/t16?,18?,19?,20?,21?,22-,23?/m0/s1
InChIKeyCMFLWUMOQBVAQS-JBDYNOMRSA-N
MW342.52 g/mol
LogP4.31
Rot. Bonds1

About (17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 143269647) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID143269647
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCC#CC12CCC(CO)CC1=CCC1C2CCC2(C)C1CC[C@]2(C)O
InChIInChI=1S/C23H34O2/c1-4-10-23-13-7-16(15-24)14-17(23)5-6-18-19-9-12-22(3,25)21(19,2)11-8-20(18)23/h5,16,18-20,24-25H,6-9,11-15H2,1-3H3/t16?,18?,19?,20?,21?,22-,23?/m0/s1
InChIKeyCMFLWUMOQBVAQS-JBDYNOMRSA-N
XLogP4.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,8R,9S,10R,13S,14S,17S)-1,10,13,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70583854
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
1-[(3S,10R,13S,17R)-17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 162171474
1-[17-(dichloromethyl)-3-(hydroxymethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 162171475
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 3085209
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-4,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70605480
(3S,8R,9S,10R,13S,14S)-10-ethynyl-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 165367672
(3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 134972189
(17S)-17-hydroxy-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 117066143
2-hydroxy-1-[(17R)-1,3,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134610980
(3S,8R,9S,10R,13R,14R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867714

Frequently Asked Questions

What is the IUPAC name of (17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 143269647) is (17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is CC#CC12CCC(CO)CC1=CCC1C2CCC2(C)C1CC[C@]2(C)O.
What is the InChIKey of (17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is CMFLWUMOQBVAQS-JBDYNOMRSA-N. The full InChI is InChI=1S/C23H34O2/c1-4-10-23-13-7-16(15-24)14-17(23)5-6-18-19-9-12-22(3,25)21(19,2)11-8-20(18)23/h5,16,18-20,24-25H,6-9,11-15H2,1-3H3/t16?,18?,19?,20?,21?,22-,23?/m0/s1.
What are the key properties of (17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 342.52 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 143269647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).