(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C27H40O — CID 11794191

IUPAC(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4)C(C)C
InChIInChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h8,10,17,19,21,25-26,28H,3,6-7,9,11-16H2,1-2,4-5H3/t19-,21+,25-,26+,27-/m1/s1
InChIKeyKDPTUANESCCNQL-QBRUDOHGSA-N
MW380.62 g/mol
LogP6.61
Rot. Bonds5

About (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 11794191) has the molecular formula C27H40O and a molecular weight of 380.62 g/mol. Its IUPAC name is (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID11794191
Molecular FormulaC27H40O
Molecular Weight380.62 g/mol
Exact Mass380.31
IUPAC Name(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4)C(C)C
InChIInChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h8,10,17,19,21,25-26,28H,3,6-7,9,11-16H2,1-2,4-5H3/t19-,21+,25-,26+,27-/m1/s1
InChIKeyKDPTUANESCCNQL-QBRUDOHGSA-N
XLogP6.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 11794191) is (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C=C(CC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4)C(C)C.
What is the InChIKey of (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KDPTUANESCCNQL-QBRUDOHGSA-N. The full InChI is InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h8,10,17,19,21,25-26,28H,3,6-7,9,11-16H2,1-2,4-5H3/t19-,21+,25-,26+,27-/m1/s1.
What are the key properties of (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 380.62 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11794191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).