(2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

C34H52O10 — CID 162968656

About (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

(2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (PubChem CID 162968656) has the molecular formula C34H52O10 and a molecular weight of 620.78 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• PubChem CID: 162968656
• Molecular Formula: C34H52O10
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.36
• IUPAC Name: (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• SMILES: CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C[C@@H](O)[C@@]5(C)[C@@H]4CC[C@@]23C)C1
• InChI: InChI=1S/C34H52O10/c1-16-11-25(43-31(41)21(16)14-35)17(2)22-7-8-23-20-6-5-18-12-19(42-32-30(40)29(39)28(38)26(15-36)44-32)13-27(37)34(18,4)24(20)9-10-33(22,23)3/h5,17,19-20,22-30,32,35-40H,6-15H2,1-4H3/t17-,19+,20+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m1/s1
• InChIKey: KRHHFPJGGBLAAH-YLBRBQJLSA-N
• XLogP: 1.98
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

The IUPAC name of (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one (CID 162968656) is (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one.

What is the SMILES notation for (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

The canonical SMILES for (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C[C@@H](O)[C@@]5(C)[C@@H]4CC[C@@]23C)C1.

What is the InChIKey of (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

The InChIKey is KRHHFPJGGBLAAH-YLBRBQJLSA-N. The full InChI is InChI=1S/C34H52O10/c1-16-11-25(43-31(41)21(16)14-35)17(2)22-7-8-23-20-6-5-18-12-19(42-32-30(40)29(39)28(38)26(15-36)44-32)13-27(37)34(18,4)24(20)9-10-33(22,23)3/h5,17,19-20,22-30,32,35-40H,6-15H2,1-4H3/t17-,19+,20+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m1/s1.

What are the key properties of (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one?

(2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 620.78 g/mol, XLogP of 1.98, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 162968656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).