[(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate

C34H48O8 — CID 124901269

About [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate

[(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate (PubChem CID 124901269) has the molecular formula C34H48O8 and a molecular weight of 584.75 g/mol. Its IUPAC name is [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate
• PubChem CID: 124901269
• Molecular Formula: C34H48O8
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.33
• IUPAC Name: [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate
• SMILES: CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[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/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3/t21-,23+,25+,26+,27-,28+,31-,32-,33-,34-/m1/s1
• InChIKey: GHZYCHXISZLQFT-BSSQYPLPSA-N
• XLogP: 3.72
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate?

The IUPAC name of [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate (CID 124901269) is [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate?

The canonical SMILES for [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate is CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[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,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate?

The InChIKey is GHZYCHXISZLQFT-BSSQYPLPSA-N. The full InChI is InChI=1S/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3/t21-,23+,25+,26+,27-,28+,31-,32-,33-,34-/m1/s1.

What are the key properties of [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate?

[(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate has a molecular weight of 584.75 g/mol, XLogP of 3.72, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2S,3S,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]heptan-3-yl] benzoate is sourced from PubChem (CID 124901269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).