[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate

C37H58N2O5 — CID 123357097

About [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate

[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate (PubChem CID 123357097) has the molecular formula C37H58N2O5 and a molecular weight of 610.88 g/mol. Its IUPAC name is [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

• Compound Name: [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
• PubChem CID: 123357097
• Molecular Formula: C37H58N2O5
• Molecular Weight: 610.88 g/mol
• Exact Mass: 610.43
• IUPAC Name: [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2=C4C(C(C)C)C(=O)C[C@]4(NC(=O)O[C@@H]4CCN(C)C4)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C37H58N2O5/c1-22(2)30-26(41)20-37(38-32(42)44-24-14-19-39(9)21-24)18-17-35(7)25(31(30)37)10-11-28-34(6)15-13-29(43-23(3)40)33(4,5)27(34)12-16-36(28,35)8/h22,24,27-30H,10-21H2,1-9H3,(H,38,42)/t24-,27?,28?,29+,30?,34+,35-,36-,37-/m1/s1
• InChIKey: QXCRBILQNNUYHE-DFOAJVAKSA-N
• XLogP: 7.08
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.88
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?

The IUPAC name of [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate (CID 123357097) is [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate.

What is the SMILES notation for [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?

The canonical SMILES for [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2=C4C(C(C)C)C(=O)C[C@]4(NC(=O)O[C@@H]4CCN(C)C4)CC[C@]23C)C1(C)C.

What is the InChIKey of [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?

The InChIKey is QXCRBILQNNUYHE-DFOAJVAKSA-N. The full InChI is InChI=1S/C37H58N2O5/c1-22(2)30-26(41)20-37(38-32(42)44-24-14-19-39(9)21-24)18-17-35(7)25(31(30)37)10-11-28-34(6)15-13-29(43-23(3)40)33(4,5)27(34)12-16-36(28,35)8/h22,24,27-30H,10-21H2,1-9H3,(H,38,42)/t24-,27?,28?,29+,30?,34+,35-,36-,37-/m1/s1.

What are the key properties of [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?

[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 610.88 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 123357097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).