(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol

C29H50O2 — CID 145230710

About (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol

(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol (PubChem CID 145230710) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol.

Molecular Properties

• Compound Name: (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol
• PubChem CID: 145230710
• Molecular Formula: C29H50O2
• Molecular Weight: 430.72 g/mol
• Exact Mass: 430.38
• IUPAC Name: (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol
• SMILES: CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(O)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C29H50O2/c1-19(8-13-26(30)27(2,3)4)23-11-12-24-22-10-9-20-18-21(31-7)14-16-28(20,5)25(22)15-17-29(23,24)6/h9,19,21-26,30H,8,10-18H2,1-7H3/t19-,21+,22+,23-,24+,25+,26?,28+,29-/m1/s1
• InChIKey: MMPYASWWKQMRLH-PEYURJHJSA-N
• XLogP: 7.40
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol (CID 145230710) is (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol.

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

The canonical SMILES for (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol is CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(O)C(C)(C)C)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is MMPYASWWKQMRLH-PEYURJHJSA-N. The full InChI is InChI=1S/C29H50O2/c1-19(8-13-26(30)27(2,3)4)23-11-12-24-22-10-9-20-18-21(31-7)14-16-28(20,5)25(22)15-17-29(23,24)6/h9,19,21-26,30H,8,10-18H2,1-7H3/t19-,21+,22+,23-,24+,25+,26?,28+,29-/m1/s1.

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

(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol has a molecular weight of 430.72 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-ol is sourced from PubChem (CID 145230710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).