(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C27H43O9P — CID 53349386

About (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 53349386) has the molecular formula C27H43O9P and a molecular weight of 542.61 g/mol. Its IUPAC name is (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 53349386
• Molecular Formula: C27H43O9P
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.26
• IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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)(O)CC[C@@H]1OP(=O)(O)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]3CC[C@]12C
• InChI: InChI=1S/C27H43O9P/c1-23(2,31)9-8-22-26(5,36-37(33,34)35-22)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3,(H,33,34)/t15-,17-,19+,20-,21-,22-,24+,25+,26+,27+/m0/s1
• InChIKey: YMLWTQBDVUZSIH-ZPEWUMIJSA-N
• XLogP: 3.02
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 53349386) is (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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)(O)CC[C@@H]1OP(=O)(O)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]3CC[C@]12C.

What is the InChIKey of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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 YMLWTQBDVUZSIH-ZPEWUMIJSA-N. The full InChI is InChI=1S/C27H43O9P/c1-23(2,31)9-8-22-26(5,36-37(33,34)35-22)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3,(H,33,34)/t15-,17-,19+,20-,21-,22-,24+,25+,26+,27+/m0/s1.

What are the key properties of (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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 542.61 g/mol, XLogP of 3.02, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5S)-2-hydroxy-5-(3-hydroxy-3-methylbutyl)-4-methyl-2-oxo-1,3,2λ5-dioxaphospholan-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 53349386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).