(2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one

C29H42O8 — CID 162868258

About (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one

(2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one (PubChem CID 162868258) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one
• PubChem CID: 162868258
• Molecular Formula: C29H42O8
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.29
• IUPAC Name: (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one
• SMILES: CC(C)(O)C1=CC(=O)O[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)C1
• InChI: InChI=1S/C29H42O8/c1-25(2,34)15-10-23(37-24(33)11-15)28(5,35)22-7-9-29(36)17-12-19(30)18-13-20(31)21(32)14-26(18,3)16(17)6-8-27(22,29)4/h11-12,16,18,20-23,31-32,34-36H,6-10,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23-,26+,27+,28+,29+/m0/s1
• InChIKey: MUCBZHHNTRNVMC-WNOPJWQXSA-N
• XLogP: 1.95
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one?

The IUPAC name of (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one (CID 162868258) is (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one.

What is the SMILES notation for (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one?

The canonical SMILES for (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one is CC(C)(O)C1=CC(=O)O[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)C1.

What is the InChIKey of (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one?

The InChIKey is MUCBZHHNTRNVMC-WNOPJWQXSA-N. The full InChI is InChI=1S/C29H42O8/c1-25(2,34)15-10-23(37-24(33)11-15)28(5,35)22-7-9-29(36)17-12-19(30)18-13-20(31)21(32)14-26(18,3)16(17)6-8-27(22,29)4/h11-12,16,18,20-23,31-32,34-36H,6-10,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23-,26+,27+,28+,29+/m0/s1.

What are the key properties of (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one?

(2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one has a molecular weight of 518.65 g/mol, XLogP of 1.95, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(2-hydroxypropan-2-yl)-2-[(1R)-1-hydroxy-1-[(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]ethyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 162868258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).