17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C29H46O — CID 76532555

IUPAC17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C1C(O)CCC2(C)C1CC=C1C3=CCC(C(C)CCC(C)C(C)C)C3(C)CCC12
InChIInChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13,18-20,23-24,26-27,30H,5,8-9,11-12,14-17H2,1-4,6-7H3
InChIKeyPKYJPPOQFRPJQK-UHFFFAOYSA-N
MW410.69 g/mol
LogP7.72
Rot. Bonds5

About 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 76532555) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID76532555
Molecular FormulaC29H46O
Molecular Weight410.69 g/mol
Exact Mass410.35
IUPAC Name17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C1C(O)CCC2(C)C1CC=C1C3=CCC(C(C)CCC(C)C(C)C)C3(C)CCC12
InChIInChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13,18-20,23-24,26-27,30H,5,8-9,11-12,14-17H2,1-4,6-7H3
InChIKeyPKYJPPOQFRPJQK-UHFFFAOYSA-N
XLogP7.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 57384296
(3S,5R,9R,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 57384297
(3S,5R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 52931374
17-(5,6-dimethylheptan-2-yl)-14-hydroperoxy-10,13-dimethyl-4-methylidene-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 76534099
[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 67640476
4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130355001
(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22213306
17-(5,6-dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 74052201
[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031064
(3S,5S)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428657
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478

Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 76532555) is 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C=C1C(O)CCC2(C)C1CC=C1C3=CCC(C(C)CCC(C)C(C)C)C3(C)CCC12.
What is the InChIKey of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is PKYJPPOQFRPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13,18-20,23-24,26-27,30H,5,8-9,11-12,14-17H2,1-4,6-7H3.
What are the key properties of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 410.69 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 76532555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).