(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C24H38O2 — CID 18391397

IUPAC(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#CCO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H38O2/c1-4-17-7-9-20-19-8-6-18-16-24(26,11-5-15-25)14-13-23(18,3)21(19)10-12-22(17,20)2/h17-21,25-26H,4,6-10,12-16H2,1-3H3/t17-,18+,19-,20-,21-,22+,23-,24+/m0/s1
InChIKeyKXERXVDDZYVJSE-QHYDFCIBSA-N
MW358.57 g/mol
LogP4.78
Rot. Bonds1

About (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 18391397) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID18391397
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#CCO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H38O2/c1-4-17-7-9-20-19-8-6-18-16-24(26,11-5-15-25)14-13-23(18,3)21(19)10-12-22(17,20)2/h17-21,25-26H,4,6-10,12-16H2,1-3H3/t17-,18+,19-,20-,21-,22+,23-,24+/m0/s1
InChIKeyKXERXVDDZYVJSE-QHYDFCIBSA-N
XLogP4.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69464728
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine
CID 91395456
(5S,10S,13S,17S)-3-[2-[(5S,10S,13S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2754185
(3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol
CID 68519842
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(6-hydroxyhex-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69461687
1-[(3R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(6-hydroxyhex-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 54307682
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 57274576
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
(3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124916609

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 18391397) is (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#CCO)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KXERXVDDZYVJSE-QHYDFCIBSA-N. The full InChI is InChI=1S/C24H38O2/c1-4-17-7-9-20-19-8-6-18-16-24(26,11-5-15-25)14-13-23(18,3)21(19)10-12-22(17,20)2/h17-21,25-26H,4,6-10,12-16H2,1-3H3/t17-,18+,19-,20-,21-,22+,23-,24+/m0/s1.
What are the key properties of (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 358.57 g/mol, XLogP of 4.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 18391397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).