(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C29H46O — CID 157009865

About (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 157009865) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 157009865
• Molecular Formula: C29H46O
• Molecular Weight: 410.69 g/mol
• Exact Mass: 410.35
• IUPAC Name: (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C=C1C[C@@]2(C)C(=CCC3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C(=C)[C@H]1O
• InChI: InChI=1S/C29H46O/c1-18(2)9-8-10-19(3)23-13-14-25-22-11-12-24-21(5)27(30)20(4)17-29(24,7)26(22)15-16-28(23,25)6/h12,18-19,22-23,25-27,30H,4-5,8-11,13-17H2,1-3,6-7H3/t19-,22?,23?,25?,26?,27+,28-,29+/m1/s1
• InChIKey: QVMGGORUQUGORU-ACKWHCSXSA-N
• XLogP: 7.72
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.69
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 157009865) is (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C=C1C[C@@]2(C)C(=CCC3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C(=C)[C@H]1O.

What is the InChIKey of (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is QVMGGORUQUGORU-ACKWHCSXSA-N. The full InChI is InChI=1S/C29H46O/c1-18(2)9-8-10-19(3)23-13-14-25-22-11-12-24-21(5)27(30)20(4)17-29(24,7)26(22)15-16-28(23,25)6/h12,18-19,22-23,25-27,30H,4-5,8-11,13-17H2,1-3,6-7H3/t19-,22?,23?,25?,26?,27+,28-,29+/m1/s1.

What are the key properties of (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-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 (3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 157009865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).