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

C33H54O11 — CID 11331066

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

(2S,3R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 11331066) has the molecular formula C33H54O11 and a molecular weight of 626.78 g/mol. Its IUPAC name is (2S,3R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-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,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 11331066
• Molecular Formula: C33H54O11
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.37
• IUPAC Name: (2S,3R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: C[C@@H]([C@H]1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)[C@@H](CCC(C)(C)O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H54O11/c1-16(24(8-9-30(2,3)41)43-29-28(40)27(39)26(38)25(15-34)44-29)17-7-11-33(42)19-12-21(35)20-13-22(36)23(37)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20,22-29,34,36-42H,6-11,13-15H2,1-5H3/t16-,17+,18?,20?,22+,23-,24+,25+,26+,27-,28+,29?,31+,32+,33+/m0/s1
• InChIKey: XXCLVBBGHDLQES-LQCNJPGDSA-N
• XLogP: 0.56
• TPSA: 197.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-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,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 11331066) is (2S,3R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-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,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-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,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is C[C@@H]([C@H]1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)[C@@H](CCC(C)(C)O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is XXCLVBBGHDLQES-LQCNJPGDSA-N. The full InChI is InChI=1S/C33H54O11/c1-16(24(8-9-30(2,3)41)43-29-28(40)27(39)26(38)25(15-34)44-29)17-7-11-33(42)19-12-21(35)20-13-22(36)23(37)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20,22-29,34,36-42H,6-11,13-15H2,1-5H3/t16-,17+,18?,20?,22+,23-,24+,25+,26+,27-,28+,29?,31+,32+,33+/m0/s1.

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

(2S,3R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-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 626.78 g/mol, XLogP of 0.56, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-6-hydroxy-6-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-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 11331066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).