(8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C22H29BrO — CID 70476210

IUPAC(8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC=C1C[C@@]2(CC)[C@@H](CC[C@@]2(O)C#CBr)[C@@H]2CCC3=CCCC[C@@H]3[C@@H]12
InChIInChI=1S/C22H29BrO/c1-3-21-14-15(2)20-17-7-5-4-6-16(17)8-9-18(20)19(21)10-11-22(21,24)12-13-23/h6,17-20,24H,2-5,7-11,14H2,1H3/t17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyOKBWEDOIYJOSQO-KNPYFFGGSA-N
MW389.38 g/mol
LogP5.59
Rot. Bonds1

About (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70476210) has the molecular formula C22H29BrO and a molecular weight of 389.38 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID70476210
Molecular FormulaC22H29BrO
Molecular Weight389.38 g/mol
Exact Mass388.14
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC=C1C[C@@]2(CC)[C@@H](CC[C@@]2(O)C#CBr)[C@@H]2CCC3=CCCC[C@@H]3[C@@H]12
InChIInChI=1S/C22H29BrO/c1-3-21-14-15(2)20-17-7-5-4-6-16(17)8-9-18(20)19(21)10-11-22(21,24)12-13-23/h6,17-20,24H,2-5,7-11,14H2,1H3/t17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyOKBWEDOIYJOSQO-KNPYFFGGSA-N
XLogP5.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 70476210) is (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is C=C1C[C@@]2(CC)[C@@H](CC[C@@]2(O)C#CBr)[C@@H]2CCC3=CCCC[C@@H]3[C@@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is OKBWEDOIYJOSQO-KNPYFFGGSA-N. The full InChI is InChI=1S/C22H29BrO/c1-3-21-14-15(2)20-17-7-5-4-6-16(17)8-9-18(20)19(21)10-11-22(21,24)12-13-23/h6,17-20,24H,2-5,7-11,14H2,1H3/t17-,18-,19-,20+,21-,22+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 389.38 g/mol, XLogP of 5.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-(2-bromoethynyl)-13-ethyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70476210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).