3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol

C28H48O2 — CID 633433

IUPAC3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol
SMILESCOC1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3=CC(O)C2C1
InChIInChI=1S/C28H48O2/c1-18(2)8-7-9-19(3)22-10-11-23-21-17-26(29)25-16-20(30-6)12-14-28(25,5)24(21)13-15-27(22,23)4/h17-20,22-26,29H,7-16H2,1-6H3
InChIKeyLGAPHKKGMQCKRK-UHFFFAOYSA-N
MW416.69 g/mol
LogP7.01
Rot. Bonds6

About 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol

3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol (PubChem CID 633433) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol.

Molecular Properties

Compound Name3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol
PubChem CID633433
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol
SMILESCOC1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3=CC(O)C2C1
InChIInChI=1S/C28H48O2/c1-18(2)8-7-9-19(3)22-10-11-23-21-17-26(29)25-16-20(30-6)12-14-28(25,5)24(21)13-15-27(22,23)4/h17-20,22-26,29H,7-16H2,1-6H3
InChIKeyLGAPHKKGMQCKRK-UHFFFAOYSA-N
XLogP7.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol?
The IUPAC name of 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol (CID 633433) is 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol.
What is the SMILES notation for 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol?
The canonical SMILES for 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol is COC1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3=CC(O)C2C1.
What is the InChIKey of 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol?
The InChIKey is LGAPHKKGMQCKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-18(2)8-7-9-19(3)22-10-11-23-21-17-26(29)25-16-20(30-6)12-14-28(25,5)24(21)13-15-27(22,23)4/h17-20,22-26,29H,7-16H2,1-6H3.
What are the key properties of 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol?
3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol has a molecular weight of 416.69 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ol is sourced from PubChem (CID 633433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).