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

C27H44O2 — CID 125034416

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

(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 125034416) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-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: (3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 125034416
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: (3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C
• InChI: InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8-9,18,20,22-24,28-29H,6-7,10-17H2,1-5H3/t18-,20-,22+,23-,24+,26+,27+/m1/s1
• InChIKey: JJFYNCJHSCTBPW-PQNRHHEVSA-N
• XLogP: 6.42
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-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 (3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 125034416) is (3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-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 (3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-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 (3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C.

What is the InChIKey of (3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-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 JJFYNCJHSCTBPW-PQNRHHEVSA-N. The full InChI is InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8-9,18,20,22-24,28-29H,6-7,10-17H2,1-5H3/t18-,20-,22+,23-,24+,26+,27+/m1/s1.

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

(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-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 400.65 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-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 125034416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).