(2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C37H54O8 — CID 163095986

About (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 163095986) has the molecular formula C37H54O8 and a molecular weight of 626.83 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 163095986
• Molecular Formula: C37H54O8
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.38
• IUPAC Name: (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: CC(C)[C@@H](C)[C@@H]1O[C@H]1[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@]12CCc1cc(O)ccc1CCO
• InChI: InChI=1S/C37H54O8/c1-20(2)21(3)32-33(45-32)35(5,43)31-10-14-37(44)26-17-28(40)27-18-29(41)30(42)19-34(27,4)25(26)9-13-36(31,37)12-8-23-16-24(39)7-6-22(23)11-15-38/h6-7,16-17,20-21,25,27,29-33,38-39,41-44H,8-15,18-19H2,1-5H3/t21-,25+,27+,29-,30+,31-,32+,33-,34-,35-,36-,37-/m1/s1
• InChIKey: SVGGJVGEWGVBRL-AVUZDVDTSA-N
• XLogP: 3.85
• TPSA: 150.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 163095986) is (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)[C@@H](C)[C@@H]1O[C@H]1[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@]12CCc1cc(O)ccc1CCO.

What is the InChIKey of (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The InChIKey is SVGGJVGEWGVBRL-AVUZDVDTSA-N. The full InChI is InChI=1S/C37H54O8/c1-20(2)21(3)32-33(45-32)35(5,43)31-10-14-37(44)26-17-28(40)27-18-29(41)30(42)19-34(27,4)25(26)9-13-36(31,37)12-8-23-16-24(39)7-6-22(23)11-15-38/h6-7,16-17,20-21,25,27,29-33,38-39,41-44H,8-15,18-19H2,1-5H3/t21-,25+,27+,29-,30+,31-,32+,33-,34-,35-,36-,37-/m1/s1.

What are the key properties of (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

(2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 626.83 g/mol, XLogP of 3.85, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-13-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-10-methyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 163095986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).