[(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate

C31H46O9 — CID 124902109

About [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate

[(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate (PubChem CID 124902109) has the molecular formula C31H46O9 and a molecular weight of 562.70 g/mol. Its IUPAC name is [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate
• PubChem CID: 124902109
• Molecular Formula: C31H46O9
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.31
• IUPAC Name: [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate
• SMILES: CC(=O)O[C@H](C[C@@H]1[C@H](C)OC(=O)[C@@H]1C)[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/C31H46O9/c1-15-18(16(2)39-27(15)36)11-26(40-17(3)32)30(6,37)25-8-10-31(38)20-12-22(33)21-13-23(34)24(35)14-28(21,4)19(20)7-9-29(25,31)5/h12,15-16,18-19,21,23-26,34-35,37-38H,7-11,13-14H2,1-6H3/t15-,16+,18+,19-,21+,23-,24-,25-,26-,28-,29-,30-,31-/m1/s1
• InChIKey: GFPSWBAAJFSDOH-GSGATZHASA-N
• XLogP: 2.46
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate?

The IUPAC name of [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate (CID 124902109) is [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate.

What is the SMILES notation for [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate?

The canonical SMILES for [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate is CC(=O)O[C@H](C[C@@H]1[C@H](C)OC(=O)[C@@H]1C)[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 [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate?

The InChIKey is GFPSWBAAJFSDOH-GSGATZHASA-N. The full InChI is InChI=1S/C31H46O9/c1-15-18(16(2)39-27(15)36)11-26(40-17(3)32)30(6,37)25-8-10-31(38)20-12-22(33)21-13-23(34)24(35)14-28(21,4)19(20)7-9-29(25,31)5/h12,15-16,18-19,21,23-26,34-35,37-38H,7-11,13-14H2,1-6H3/t15-,16+,18+,19-,21+,23-,24-,25-,26-,28-,29-,30-,31-/m1/s1.

What are the key properties of [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate?

[(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate has a molecular weight of 562.70 g/mol, XLogP of 2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-1-[(2S,3S,4R)-2,4-dimethyl-5-oxooxolan-3-yl]-3-hydroxy-3-[(2R,3R,5R,9S,10R,13R,14S,17R)-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]butan-2-yl] acetate is sourced from PubChem (CID 124902109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).