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

C36H52O8 — CID 162830634

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

(2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 162830634) has the molecular formula C36H52O8 and a molecular weight of 612.80 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
• PubChem CID: 162830634
• Molecular Formula: C36H52O8
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.37
• IUPAC Name: (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[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@]4(CO)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12CCc1cccc(O)c1
• InChI: InChI=1S/C36H52O8/c1-20(2)21(3)30-31(44-30)33(5,42)28-11-14-36(43)25-16-29(41)35(19-37)18-27(40)26(39)17-32(35,4)24(25)10-13-34(28,36)12-9-22-7-6-8-23(38)15-22/h6-8,15-16,20-21,24,26-28,30-31,37-40,42-43H,9-14,17-19H2,1-5H3/t21-,24+,26+,27-,28-,30+,31-,32-,33-,34-,35-,36-/m1/s1
• InChIKey: PNJQVWXEHWVRTN-JSCWYQGOSA-N
• XLogP: 3.68
• TPSA: 150.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	3.68
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-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?

The IUPAC name of (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 162830634) is (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

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

The canonical SMILES for (2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[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@]4(CO)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12CCc1cccc(O)c1.

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

The InChIKey is PNJQVWXEHWVRTN-JSCWYQGOSA-N. The full InChI is InChI=1S/C36H52O8/c1-20(2)21(3)30-31(44-30)33(5,42)28-11-14-36(43)25-16-29(41)35(19-37)18-27(40)26(39)17-32(35,4)24(25)10-13-34(28,36)12-9-22-7-6-8-23(38)15-22/h6-8,15-16,20-21,24,26-28,30-31,37-40,42-43H,9-14,17-19H2,1-5H3/t21-,24+,26+,27-,28-,30+,31-,32-,33-,34-,35-,36-/m1/s1.

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

(2S,3R,5R,9R,10R,13S,14S,17S)-2,3,14-trihydroxy-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 612.80 g/mol, XLogP of 3.68, 8 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-5-(hydroxymethyl)-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-13-[2-(3-hydroxyphenyl)ethyl]-10-methyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 162830634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).