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

C28H46O — CID 70145861

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

(9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol (PubChem CID 70145861) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is (9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol.

Molecular Properties

• Compound Name: (9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
• PubChem CID: 70145861
• Molecular Formula: C28H46O
• Molecular Weight: 398.68 g/mol
• Exact Mass: 398.35
• IUPAC Name: (9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
• SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CCCC(O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C28H46O/c1-18(2)19(3)10-11-20(4)23-14-15-24-22-13-12-21-8-7-9-26(29)28(21,6)25(22)16-17-27(23,24)5/h13,18,20-21,23-26,29H,3,7-12,14-17H2,1-2,4-6H3/t20-,21?,23-,24+,25+,26?,27-,28+/m1/s1
• InChIKey: OFAIUKGUUSTBBM-VMOGKBMMSA-N
• XLogP: 7.55
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.68
LogP ≤ 5	7.55
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 (9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol?

The IUPAC name of (9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol (CID 70145861) is (9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol.

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

The canonical SMILES for (9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol is C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CCCC(O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

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

The InChIKey is OFAIUKGUUSTBBM-VMOGKBMMSA-N. The full InChI is InChI=1S/C28H46O/c1-18(2)19(3)10-11-20(4)23-14-15-24-22-13-12-21-8-7-9-26(29)28(21,6)25(22)16-17-27(23,24)5/h13,18,20-21,23-26,29H,3,7-12,14-17H2,1-2,4-6H3/t20-,21?,23-,24+,25+,26?,27-,28+/m1/s1.

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

(9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol has a molecular weight of 398.68 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol is sourced from PubChem (CID 70145861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).