2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid

C29H47O10P — CID 175960861

About 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid

2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 175960861) has the molecular formula C29H47O10P and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
• PubChem CID: 175960861
• Molecular Formula: C29H47O10P
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.29
• IUPAC Name: 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
• SMILES: C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](CC(=O)O)[C@@H](OP(=O)(O)O)C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H47O10P/c1-16(22(30)8-9-26(2,3)34)18-7-11-29(35)20-14-23(31)21-12-17(13-25(32)33)24(39-40(36,37)38)15-27(21,4)19(20)6-10-28(18,29)5/h14,16-19,21-22,24,30,34-35H,6-13,15H2,1-5H3,(H,32,33)(H2,36,37,38)/t16-,17-,18+,19-,21-,22+,24-,27+,28+,29+/m0/s1
• InChIKey: VXJGUKWPARXVTJ-ILUZWUMFSA-N
• XLogP: 3.59
• TPSA: 181.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?

The IUPAC name of 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (CID 175960861) is 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?

The canonical SMILES for 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid is C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](CC(=O)O)[C@@H](OP(=O)(O)O)C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?

The InChIKey is VXJGUKWPARXVTJ-ILUZWUMFSA-N. The full InChI is InChI=1S/C29H47O10P/c1-16(22(30)8-9-26(2,3)34)18-7-11-29(35)20-14-23(31)21-12-17(13-25(32)33)24(39-40(36,37)38)15-27(21,4)19(20)6-10-28(18,29)5/h14,16-19,21-22,24,30,34-35H,6-13,15H2,1-5H3,(H,32,33)(H2,36,37,38)/t16-,17-,18+,19-,21-,22+,24-,27+,28+,29+/m0/s1.

What are the key properties of 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?

2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 586.66 g/mol, XLogP of 3.59, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 175960861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).