(3S,4S,5R)-4-[(1R,3S)-1,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

C29H44O8 — CID 71307564

About (3S,4S,5R)-4-[(1R,3S)-1,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one

(3S,4S,5R)-4-[(1R,3S)-1,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one (PubChem CID 71307564) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is (3S,4S,5R)-4-[(1R,3S)-1,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-[(1R,3S)-1,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
• PubChem CID: 71307564
• Molecular Formula: C29H44O8
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.30
• IUPAC Name: (3S,4S,5R)-4-[(1R,3S)-1,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
• SMILES: C[C@@H]1C(=O)O[C@H](C)[C@@H]1[C@H](O)C[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H44O8/c1-14-24(15(2)37-25(14)34)22(33)13-28(5,35)23-7-9-29(36)17-10-19(30)18-11-20(31)21(32)12-26(18,3)16(17)6-8-27(23,29)4/h10,14-16,18,20-24,31-33,35-36H,6-9,11-13H2,1-5H3/t14-,15+,16-,18-,20+,21-,22+,23-,24+,26+,27+,28-,29+/m0/s1
• InChIKey: DKBATNLWMJZUHQ-YCEMLVTESA-N
• XLogP: 1.89
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R)-4-[(1R,3S)-1,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one (CID 71307564) is (3S,4S,5R)-4-[(1R,3S)-1,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one.

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

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

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

The InChIKey is DKBATNLWMJZUHQ-YCEMLVTESA-N. The full InChI is InChI=1S/C29H44O8/c1-14-24(15(2)37-25(14)34)22(33)13-28(5,35)23-7-9-29(36)17-10-19(30)18-11-20(31)21(32)12-26(18,3)16(17)6-8-27(23,29)4/h10,14-16,18,20-24,31-33,35-36H,6-9,11-13H2,1-5H3/t14-,15+,16-,18-,20+,21-,22+,23-,24+,26+,27+,28-,29+/m0/s1.

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

(3S,4S,5R)-4-[(1R,3S)-1,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one has a molecular weight of 520.66 g/mol, XLogP of 1.89, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-[(1R,3S)-1,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one is sourced from PubChem (CID 71307564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).