(3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol

C27H44O2 — CID 70559187

About (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol

(3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70559187) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 70559187
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)C=C(C5CC5)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H44O2/c1-5-25(29)16(2)21-10-11-22-20-9-8-18-14-19(28)15-24(17-6-7-17)27(18,4)23(20)12-13-26(21,22)3/h15-23,25,28-29H,5-14H2,1-4H3/t16-,18?,19+,20-,21+,22-,23-,25?,26+,27-/m0/s1
• InChIKey: DBYJLKHHEPKKBF-KDJIOJFWSA-N
• XLogP: 5.97
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol (CID 70559187) is (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol is CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)C=C(C5CC5)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is DBYJLKHHEPKKBF-KDJIOJFWSA-N. The full InChI is InChI=1S/C27H44O2/c1-5-25(29)16(2)21-10-11-22-20-9-8-18-14-19(28)15-24(17-6-7-17)27(18,4)23(20)12-13-26(21,22)3/h15-23,25,28-29H,5-14H2,1-4H3/t16-,18?,19+,20-,21+,22-,23-,25?,26+,27-/m0/s1.

What are the key properties of (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol?

(3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 400.65 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S,9S,10S,13S,14S,17R)-1-cyclopropyl-17-[(2S)-3-hydroxypentan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70559187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).