17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

C29H48O4 — CID 163071906

IUPAC17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
SMILESCCC(CCC(C)C1CC(O)C2=C3C(=O)CC4CC(O)CCC4(C)C3(O)CCC21C)C(C)C
InChIInChI=1S/C29H48O4/c1-7-19(17(2)3)9-8-18(4)22-16-24(32)25-26-23(31)15-20-14-21(30)10-11-28(20,6)29(26,33)13-12-27(22,25)5/h17-22,24,30,32-33H,7-16H2,1-6H3
InChIKeyLRZBZOYEXVMHPC-UHFFFAOYSA-N
MW460.70 g/mol
LogP5.43
Rot. Bonds6

About 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one (PubChem CID 163071906) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
PubChem CID163071906
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
SMILESCCC(CCC(C)C1CC(O)C2=C3C(=O)CC4CC(O)CCC4(C)C3(O)CCC21C)C(C)C
InChIInChI=1S/C29H48O4/c1-7-19(17(2)3)9-8-18(4)22-16-24(32)25-26-23(31)15-20-14-21(30)10-11-28(20,6)29(26,33)13-12-27(22,25)5/h17-22,24,30,32-33H,7-16H2,1-6H3
InChIKeyLRZBZOYEXVMHPC-UHFFFAOYSA-N
XLogP5.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one 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

(3S,5S,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163103978
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 73228406
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5S)-5-ethyl-6-methylheptan-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 162931813
17-(5,6-dimethylheptan-2-yl)-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one
CID 162945344
(3S,5R,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-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 126582629
(3R,5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 126582633
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-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 68577086
(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163035865
17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163035864
(3S,5S,9R,10S,13R,17R)-3-hydroxy-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 15231300
(3S,5R,10S,11R,13R,14R,17R)-3,11-dihydroxy-10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 50908589
(3S,8S,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 162867154

Frequently Asked Questions

What is the IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?
The IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one (CID 163071906) is 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one.
What is the SMILES notation for 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?
The canonical SMILES for 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one is CCC(CCC(C)C1CC(O)C2=C3C(=O)CC4CC(O)CCC4(C)C3(O)CCC21C)C(C)C.
What is the InChIKey of 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?
The InChIKey is LRZBZOYEXVMHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-7-19(17(2)3)9-8-18(4)22-16-24(32)25-26-23(31)15-20-14-21(30)10-11-28(20,6)29(26,33)13-12-27(22,25)5/h17-22,24,30,32-33H,7-16H2,1-6H3.
What are the key properties of 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one?
17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one has a molecular weight of 460.70 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-ethyl-6-methylheptan-2-yl)-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 163071906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).