(2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

C40H60O15 — CID 125416275

About (2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

(2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (PubChem CID 125416275) has the molecular formula C40H60O15 and a molecular weight of 780.91 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
• PubChem CID: 125416275
• Molecular Formula: C40H60O15
• Molecular Weight: 780.91 g/mol
• Exact Mass: 780.39
• IUPAC Name: (2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
• SMILES: CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)CC(=O)[C@@]5(C)[C@@H]4CC[C@]32C)C1
• InChI: InChI=1S/C40H60O15/c1-17-12-28(55-35(49)18(17)2)40(5,50)26-9-8-22-21-7-6-19-13-20(14-27(42)39(19,4)23(21)10-11-38(22,26)3)52-37-34(48)32(46)30(44)25(54-37)16-51-36-33(47)31(45)29(43)24(15-41)53-36/h6,20-26,28-34,36-37,41,43-48,50H,7-16H2,1-5H3/t20-,21-,22-,23-,24-,25+,26-,28-,29+,30+,31-,32-,33+,34+,36-,37+,38-,39-,40+/m1/s1
• InChIKey: IPSCCJLJXMIYRK-NQHFYVIRSA-N
• XLogP: 0.16
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.91
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (CID 125416275) is (2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one.

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

The canonical SMILES for (2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one is CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)CC(=O)[C@@]5(C)[C@@H]4CC[C@]32C)C1.

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

The InChIKey is IPSCCJLJXMIYRK-NQHFYVIRSA-N. The full InChI is InChI=1S/C40H60O15/c1-17-12-28(55-35(49)18(17)2)40(5,50)26-9-8-22-21-7-6-19-13-20(14-27(42)39(19,4)23(21)10-11-38(22,26)3)52-37-34(48)32(46)30(44)25(54-37)16-51-36-33(47)31(45)29(43)24(15-41)53-36/h6,20-26,28-34,36-37,41,43-48,50H,7-16H2,1-5H3/t20-,21-,22-,23-,24-,25+,26-,28-,29+,30+,31-,32-,33+,34+,36-,37+,38-,39-,40+/m1/s1.

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

(2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 780.91 g/mol, XLogP of 0.16, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S)-1-[(3R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-1-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 125416275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).