(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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

C40H62O13 — CID 143526393

About (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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

(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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 143526393) has the molecular formula C40H62O13 and a molecular weight of 750.92 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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: (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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: 143526393
• Molecular Formula: C40H62O13
• Molecular Weight: 750.92 g/mol
• Exact Mass: 750.42
• IUPAC Name: (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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](OC6OC(COC7OC(CO)[C@@H](O)C[C@@H]7O)[C@@H](O)C[C@@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1
• InChI: InChI=1S/C40H62O13/c1-19-11-32(51-36(48)24(19)16-41)20(2)25-7-8-26-23-6-5-21-12-22(13-35(47)40(21,4)27(23)9-10-39(25,26)3)50-38-31(46)15-29(44)34(53-38)18-49-37-30(45)14-28(43)33(17-42)52-37/h5,20,22-23,25-35,37-38,41-47H,6-18H2,1-4H3/t20-,22+,23-,25+,26-,27-,28-,29-,30-,31-,32+,33?,34?,35-,37?,38?,39+,40-/m0/s1
• InChIKey: JDMKEIGKDIAASP-JDTFASHFSA-N
• XLogP: 1.86
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.92
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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 (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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 143526393) is (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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 (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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 (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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](OC6OC(COC7OC(CO)[C@@H](O)C[C@@H]7O)[C@@H](O)C[C@@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1.

What is the InChIKey of (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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 JDMKEIGKDIAASP-JDTFASHFSA-N. The full InChI is InChI=1S/C40H62O13/c1-19-11-32(51-36(48)24(19)16-41)20(2)25-7-8-26-23-6-5-21-12-22(13-35(47)40(21,4)27(23)9-10-39(25,26)3)50-38-31(46)15-29(44)34(53-38)18-49-37-30(45)14-28(43)33(17-42)52-37/h5,20,22-23,25-35,37-38,41-47H,6-18H2,1-4H3/t20-,22+,23-,25+,26-,27-,28-,29-,30-,31-,32+,33?,34?,35-,37?,38?,39+,40-/m0/s1.

What are the key properties of (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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?

(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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 750.92 g/mol, XLogP of 1.86, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-3-[(3S,5S)-6-[[(3S,5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-10,13-dimethyl-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 143526393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).