(3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol

C28H46O3 — CID 141282586

About (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol

(3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol (PubChem CID 141282586) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol.

Molecular Properties

• Compound Name: (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol
• PubChem CID: 141282586
• Molecular Formula: C28H46O3
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol
• SMILES: CC([C@H](C)C=C[C@@H](C)[C@H]1CCC2=C3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C)C(O)(O)O
• InChI: InChI=1S/C28H46O3/c1-18(20(3)28(29,30)31)9-10-19(2)23-13-14-24-22-12-11-21-8-6-7-16-26(21,4)25(22)15-17-27(23,24)5/h9-10,18-21,23,25,29-31H,6-8,11-17H2,1-5H3/t18-,19-,20?,21?,23-,25+,26+,27-/m1/s1
• InChIKey: XGIXFCZCRAKBSO-JQYKLDHQSA-N
• XLogP: 6.19
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol?

The IUPAC name of (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol (CID 141282586) is (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol.

What is the SMILES notation for (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol?

The canonical SMILES for (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol is CC([C@H](C)C=C[C@@H](C)[C@H]1CCC2=C3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C)C(O)(O)O.

What is the InChIKey of (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol?

The InChIKey is XGIXFCZCRAKBSO-JQYKLDHQSA-N. The full InChI is InChI=1S/C28H46O3/c1-18(20(3)28(29,30)31)9-10-19(2)23-13-14-24-22-12-11-21-8-6-7-16-26(21,4)25(22)15-17-27(23,24)5/h9-10,18-21,23,25,29-31H,6-8,11-17H2,1-5H3/t18-,19-,20?,21?,23-,25+,26+,27-/m1/s1.

What are the key properties of (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol?

(3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol has a molecular weight of 430.67 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol is sourced from PubChem (CID 141282586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).