(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C35H50O9 — CID 15839568

About (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 15839568) has the molecular formula C35H50O9 and a molecular weight of 614.78 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-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,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 15839568
• Molecular Formula: C35H50O9
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.35
• IUPAC Name: (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: CC(C)C(C)(O)C[C@H]1OC(c2ccc(O)cc2)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C
• InChI: InChI=1S/C35H50O9/c1-18(2)33(5,41)17-28-34(6,44-30(43-28)19-7-9-20(36)10-8-19)27-11-12-35(42)22-14-23(37)21-13-24(38)25(39)15-31(21,3)29(22)26(40)16-32(27,35)4/h7-10,14,18,21,24-30,36,38-42H,11-13,15-17H2,1-6H3/t21-,24+,25-,26+,27-,28+,29+,30?,31-,32+,33?,34+,35+/m0/s1
• InChIKey: CCUHDLIIVDDRTB-LAPRSRFCSA-N
• XLogP: 3.54
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-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,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 15839568) is (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-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,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-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,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)C(C)(O)C[C@H]1OC(c2ccc(O)cc2)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C.

What is the InChIKey of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The InChIKey is CCUHDLIIVDDRTB-LAPRSRFCSA-N. The full InChI is InChI=1S/C35H50O9/c1-18(2)33(5,41)17-28-34(6,44-30(43-28)19-7-9-20(36)10-8-19)27-11-12-35(42)22-14-23(37)21-13-24(38)25(39)15-31(21,3)29(22)26(40)16-32(27,35)4/h7-10,14,18,21,24-30,36,38-42H,11-13,15-17H2,1-6H3/t21-,24+,25-,26+,27-,28+,29+,30?,31-,32+,33?,34+,35+/m0/s1.

What are the key properties of (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 614.78 g/mol, XLogP of 3.54, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(4R,5R)-5-(2-hydroxy-2,3-dimethylbutyl)-2-(4-hydroxyphenyl)-4-methyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 15839568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).