[(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate

C37H61NO9 — CID 22832262

About [(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate

[(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate (PubChem CID 22832262) has the molecular formula C37H61NO9 and a molecular weight of 663.89 g/mol. Its IUPAC name is [(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate.

Molecular Properties

• Compound Name: [(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
• PubChem CID: 22832262
• Molecular Formula: C37H61NO9
• Molecular Weight: 663.89 g/mol
• Exact Mass: 663.43
• IUPAC Name: [(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
• SMILES: CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@@H]1OC1C[C@H]([C@H](C)CCC[C@@H](C)COC(C)=O)[C@@]2(C)CCC3[C@@H](C=C[C@H]4C[C@@H](O)CC[C@]34C)C12
• InChI: InChI=1S/C37H61NO9/c1-20(19-45-23(4)41)8-7-9-21(2)28-17-29(46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35)31-26-11-10-24-16-25(42)12-14-36(24,5)27(26)13-15-37(28,31)6/h10-11,20-21,24-35,39,42-44H,7-9,12-19H2,1-6H3,(H,38,40)/t20-,21-,24+,25+,26-,27?,28-,29?,30?,31?,32?,33+,34?,35+,36+,37-/m1/s1
• InChIKey: PMUDSLBCMZIQTR-LKCOFLFISA-N
• XLogP: 3.73
• TPSA: 154.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.89
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate (CID 22832262) is [(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate.

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

The canonical SMILES for [(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate is CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@@H]1OC1C[C@H]([C@H](C)CCC[C@@H](C)COC(C)=O)[C@@]2(C)CCC3[C@@H](C=C[C@H]4C[C@@H](O)CC[C@]34C)C12.

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

The InChIKey is PMUDSLBCMZIQTR-LKCOFLFISA-N. The full InChI is InChI=1S/C37H61NO9/c1-20(19-45-23(4)41)8-7-9-21(2)28-17-29(46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35)31-26-11-10-24-16-25(42)12-14-36(24,5)27(26)13-15-37(28,31)6/h10-11,20-21,24-35,39,42-44H,7-9,12-19H2,1-6H3,(H,38,40)/t20-,21-,24+,25+,26-,27?,28-,29?,30?,31?,32?,33+,34?,35+,36+,37-/m1/s1.

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

[(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate has a molecular weight of 663.89 g/mol, XLogP of 3.73, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate is sourced from PubChem (CID 22832262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).