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

C28H46O — CID 57378372

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

(3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 57378372) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is (3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 57378372
• Molecular Formula: C28H46O
• Molecular Weight: 398.68 g/mol
• Exact Mass: 398.35
• IUPAC Name: (3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(CC[C@H](C)C(C)C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20?,22-,24+,25-,26-,27-,28+/m0/s1
• InChIKey: ZKQRGSXITBHHPC-KJBWJMJMSA-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

Frequently Asked Questions

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

The IUPAC name of (3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 57378372) is (3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(CC[C@H](C)C(C)C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is ZKQRGSXITBHHPC-KJBWJMJMSA-N. The full InChI is InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20?,22-,24+,25-,26-,27-,28+/m0/s1.

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

(3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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 (3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57378372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).