[(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate

C31H50O6 — CID 11756374

About [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate

[(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate (PubChem CID 11756374) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate
• PubChem CID: 11756374
• Molecular Formula: C31H50O6
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.36
• IUPAC Name: [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate
• SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC(CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
• InChI: InChI=1S/C31H50O6/c1-5-18(2)29(35)37-27-17-26-24(10-7-20-14-21(32)12-13-30(20,26)3)25-11-8-19(31(25,27)4)6-9-23-15-22(33)16-28(34)36-23/h18-27,32-33H,5-17H2,1-4H3/t18-,19?,20+,21+,22+,23+,24-,25-,26-,27-,30-,31+/m0/s1
• InChIKey: CFMOEGAYJQXZMT-UQTJVAAQSA-N
• XLogP: 5.42
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate (CID 11756374) is [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate.

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

The canonical SMILES for [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC(CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]12C.

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

The InChIKey is CFMOEGAYJQXZMT-UQTJVAAQSA-N. The full InChI is InChI=1S/C31H50O6/c1-5-18(2)29(35)37-27-17-26-24(10-7-20-14-21(32)12-13-30(20,26)3)25-11-8-19(31(25,27)4)6-9-23-15-22(33)16-28(34)36-23/h18-27,32-33H,5-17H2,1-4H3/t18-,19?,20+,21+,22+,23+,24-,25-,26-,27-,30-,31+/m0/s1.

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

[(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate has a molecular weight of 518.74 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 11756374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).