(2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one

C34H52O10 — CID 163041708

About (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one

(2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one (PubChem CID 163041708) has the molecular formula C34H52O10 and a molecular weight of 620.78 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one
• PubChem CID: 163041708
• Molecular Formula: C34H52O10
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.36
• IUPAC Name: (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one
• SMILES: CC1=C(CO)C[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)OC1=O
• InChI: InChI=1S/C34H52O10/c1-16-18(14-35)11-25(43-31(16)41)17(2)22-7-8-23-21-6-5-19-12-20(42-32-30(40)29(39)28(38)26(15-36)44-32)13-27(37)34(19,4)24(21)9-10-33(22,23)3/h5,17,20-30,32,35-40H,6-15H2,1-4H3/t17-,20-,21-,22+,23+,24-,25-,26+,27-,28-,29-,30-,32+,33-,34+/m1/s1
• InChIKey: FEWQHBZJTINEAY-QSBIAUGCSA-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 (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one?

The IUPAC name of (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one (CID 163041708) is (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one.

What is the SMILES notation for (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one?

The canonical SMILES for (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one is CC1=C(CO)C[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)OC1=O.

What is the InChIKey of (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one?

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

What are the key properties of (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one?

(2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-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 (2R)-2-[(1R)-1-[(1R,3R,8R,9R,10R,13S,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,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]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 163041708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).