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

C34H52O9 — CID 162858314

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

(2R)-2-[(1R)-1-[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one (PubChem CID 162858314) has the molecular formula C34H52O9 and a molecular weight of 604.78 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-1-[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
• PubChem CID: 162858314
• Molecular Formula: C34H52O9
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.36
• IUPAC Name: (2R)-2-[(1R)-1-[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
• SMILES: CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
• InChI: InChI=1S/C34H52O9/c1-17-14-25(42-31(40)21(17)16-41-32-30(39)29(38)28(37)26(15-35)43-32)18(2)22-10-11-23-20-9-8-19-6-5-7-27(36)34(19,4)24(20)12-13-33(22,23)3/h18-20,22-26,28-30,32,35,37-39H,5-16H2,1-4H3/t18-,19-,20+,22-,23-,24+,25-,26-,28-,29+,30-,32-,33-,34+/m1/s1
• InChIKey: CPUBJQNDTNRIKJ-OTJUGYPNSA-N
• XLogP: 3.30
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(1R)-1-[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one (CID 162858314) is (2R)-2-[(1R)-1-[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one.

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

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

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

The InChIKey is CPUBJQNDTNRIKJ-OTJUGYPNSA-N. The full InChI is InChI=1S/C34H52O9/c1-17-14-25(42-31(40)21(17)16-41-32-30(39)29(38)28(37)26(15-35)43-32)18(2)22-10-11-23-20-9-8-19-6-5-7-27(36)34(19,4)24(20)12-13-33(22,23)3/h18-20,22-26,28-30,32,35,37-39H,5-16H2,1-4H3/t18-,19-,20+,22-,23-,24+,25-,26-,28-,29+,30-,32-,33-,34+/m1/s1.

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

(2R)-2-[(1R)-1-[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one has a molecular weight of 604.78 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R)-1-[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 162858314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).