(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

C29H50O2 — CID 58225183

About (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 58225183) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

• Compound Name: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• PubChem CID: 58225183
• Molecular Formula: C29H50O2
• Molecular Weight: 430.72 g/mol
• Exact Mass: 430.38
• IUPAC Name: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• SMILES: C=CCO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](C)CC[C@@]32C)[C@@H]2CC[C@H]([C@@H](C)CCCC)[C@@]12C
• InChI: InChI=1S/C29H50O2/c1-7-9-10-20(4)22-11-12-23-27-24(18-26(29(22,23)6)31-15-8-2)28(5)14-13-19(3)16-21(28)17-25(27)30/h8,19-27,30H,2,7,9-18H2,1,3-6H3/t19-,20+,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: JABCHXUCMXXVOB-IFFDDLRHSA-N
• XLogP: 7.26
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The IUPAC name of (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 58225183) is (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

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

The canonical SMILES for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is C=CCO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](C)CC[C@@]32C)[C@@H]2CC[C@H]([C@@H](C)CCCC)[C@@]12C.

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

The InChIKey is JABCHXUCMXXVOB-IFFDDLRHSA-N. The full InChI is InChI=1S/C29H50O2/c1-7-9-10-20(4)22-11-12-23-27-24(18-26(29(22,23)6)31-15-8-2)28(5)14-13-19(3)16-21(28)17-25(27)30/h8,19-27,30H,2,7,9-18H2,1,3-6H3/t19-,20+,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1.

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

(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 430.72 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 58225183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).