(10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol

C28H46O — CID 68925269

About (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol

(10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol (PubChem CID 68925269) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol.

Molecular Properties

• Compound Name: (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
• PubChem CID: 68925269
• Molecular Formula: C28H46O
• Molecular Weight: 398.68 g/mol
• Exact Mass: 398.35
• IUPAC Name: (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
• SMILES: CC(C)=C(C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)C(O)CCCC1CC3
• 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/h20-21,23-24,26,29H,7-17H2,1-6H3/t20-,21?,23-,24+,26?,27-,28+/m1/s1
• InChIKey: IYUZUOLPRKSZTE-XLQVYZDQSA-N
• XLogP: 7.84
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.68
LogP ≤ 5	7.84
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 (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol?

The IUPAC name of (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol (CID 68925269) is (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol.

What is the SMILES notation for (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol?

The canonical SMILES for (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol is CC(C)=C(C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)C(O)CCCC1CC3.

What is the InChIKey of (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol?

The InChIKey is IYUZUOLPRKSZTE-XLQVYZDQSA-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/h20-21,23-24,26,29H,7-17H2,1-6H3/t20-,21?,23-,24+,26?,27-,28+/m1/s1.

What are the key properties of (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol?

(10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol has a molecular weight of 398.68 g/mol, XLogP of 7.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol is sourced from PubChem (CID 68925269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).