methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate

C31H38O8 — CID 125030573

About methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate

methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate (PubChem CID 125030573) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
• PubChem CID: 125030573
• Molecular Formula: C31H38O8
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.26
• IUPAC Name: methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
• SMILES: COC(=O)[C@]12CC[C@H](OC(=O)c3ccccc3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O
• InChI: InChI=1S/C31H38O8/c1-28-12-9-23-24(31(28,36)15-11-22(28)20-16-25(32)38-18-20)10-13-29(35)17-21(8-14-30(23,29)27(34)37-2)39-26(33)19-6-4-3-5-7-19/h3-7,16,21-24,35-36H,8-15,17-18H2,1-2H3/t21-,22-,23-,24+,28+,29+,30+,31+/m0/s1
• InChIKey: HHMSCOMQIOBRAH-AMJHRXDASA-N
• XLogP: 3.74
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?

The IUPAC name of methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate (CID 125030573) is methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate.

What is the SMILES notation for methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?

The canonical SMILES for methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate is COC(=O)[C@]12CC[C@H](OC(=O)c3ccccc3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O.

What is the InChIKey of methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?

The InChIKey is HHMSCOMQIOBRAH-AMJHRXDASA-N. The full InChI is InChI=1S/C31H38O8/c1-28-12-9-23-24(31(28,36)15-11-22(28)20-16-25(32)38-18-20)10-13-29(35)17-21(8-14-30(23,29)27(34)37-2)39-26(33)19-6-4-3-5-7-19/h3-7,16,21-24,35-36H,8-15,17-18H2,1-2H3/t21-,22-,23-,24+,28+,29+,30+,31+/m0/s1.

What are the key properties of methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate?

methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate has a molecular weight of 538.64 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate is sourced from PubChem (CID 125030573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).