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

C29H48O2 — CID 45044484

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

(5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol (PubChem CID 45044484) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol.

Molecular Properties

• Compound Name: (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol
• PubChem CID: 45044484
• Molecular Formula: C29H48O2
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.37
• IUPAC Name: (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol
• SMILES: COC1CCC2(C)C3C(=CC[C@H]2C1)C1CCC([C@H](C)/C=C/[C@H](C)C(C)C)C1(C)C[C@H]3O
• InChI: InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)24-12-13-25-23-11-10-21-16-22(31-7)14-15-28(21,5)27(23)26(30)17-29(24,25)6/h8-9,11,18-22,24-27,30H,10,12-17H2,1-7H3/b9-8+/t19-,20+,21-,22?,24?,25?,26+,27?,28?,29?/m0/s1
• InChIKey: SKYFSJBNMQKIPR-YPHXKOAZSA-N
• XLogP: 7.04
• 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	428.70
LogP ≤ 5	7.04
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 (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol?

The IUPAC name of (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol (CID 45044484) is (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol.

What is the SMILES notation for (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol?

The canonical SMILES for (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol is COC1CCC2(C)C3C(=CC[C@H]2C1)C1CCC([C@H](C)/C=C/[C@H](C)C(C)C)C1(C)C[C@H]3O.

What is the InChIKey of (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol?

The InChIKey is SKYFSJBNMQKIPR-YPHXKOAZSA-N. The full InChI is InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)24-12-13-25-23-11-10-21-16-22(31-7)14-15-28(21,5)27(23)26(30)17-29(24,25)6/h8-9,11,18-22,24-27,30H,10,12-17H2,1-7H3/b9-8+/t19-,20+,21-,22?,24?,25?,26+,27?,28?,29?/m0/s1.

What are the key properties of (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol?

(5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 428.70 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,11R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 45044484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).