17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol

C31H54O2 — CID 20739500

IUPAC17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
SMILESCC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(C)C(C)(C)C3CCC12C
InChIInChI=1S/C31H54O2/c1-20(2)11-10-15-31(9,33)22-13-17-30(8)26(22)23(32)19-25-28(6)16-12-21(3)27(4,5)24(28)14-18-29(25,30)7/h11,21-26,32-33H,10,12-19H2,1-9H3
InChIKeyDEAIUGUSCASRSU-UHFFFAOYSA-N
MW458.77 g/mol
LogP7.78
Rot. Bonds4

About 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol

17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol (PubChem CID 20739500) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol.

Molecular Properties

Compound Name17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
PubChem CID20739500
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol
SMILESCC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(C)C(C)(C)C3CCC12C
InChIInChI=1S/C31H54O2/c1-20(2)11-10-15-31(9,33)22-13-17-30(8)26(22)23(32)19-25-28(6)16-12-21(3)27(4,5)24(28)14-18-29(25,30)7/h11,21-26,32-33H,10,12-19H2,1-9H3
InChIKeyDEAIUGUSCASRSU-UHFFFAOYSA-N
XLogP7.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-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

(3R,5S,8S,9S,10R,12S,14R,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 171363553
(3S,5R,8R,9R,10S,12R,13R,14R,17R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 124909915
(8R,10R,12R,14R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 58590892
(14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;(14R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 158584672
(3R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 58590883
(3R,8R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 139292018
sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate
CID 159730054
(6S,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,6,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;(6S,14R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,6,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 158894417
(5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 163199257
(3R,5S,6R,8S,9S,10S,12S,13S,14S,17R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 125463125
(3S,5R,6S,8R,9R,10S,12R,13R,14R,17R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 124917915
[3-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 14448051

Frequently Asked Questions

What is the IUPAC name of 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The IUPAC name of 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol (CID 20739500) is 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol.
What is the SMILES notation for 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The canonical SMILES for 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol is CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(C)C(C)(C)C3CCC12C.
What is the InChIKey of 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol?
The InChIKey is DEAIUGUSCASRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O2/c1-20(2)11-10-15-31(9,33)22-13-17-30(8)26(22)23(32)19-25-28(6)16-12-21(3)27(4,5)24(28)14-18-29(25,30)7/h11,21-26,32-33H,10,12-19H2,1-9H3.
What are the key properties of 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol?
17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol has a molecular weight of 458.77 g/mol, XLogP of 7.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-hydroxy-6-methylhept-5-en-2-yl)-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol is sourced from PubChem (CID 20739500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).