[(3aR,5aS,5bR,9S,11aR)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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

C37H59NO4 — CID 123746089

About [(3aR,5aS,5bR,9S,11aR)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 123746089) has the molecular formula C37H59NO4 and a molecular weight of 581.88 g/mol. Its IUPAC name is [(3aR,5aS,5bR,9S,11aR)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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: 123746089
• Molecular Formula: C37H59NO4
• Molecular Weight: 581.88 g/mol
• Exact Mass: 581.44
• IUPAC Name: [(3aR,5aS,5bR,9S,11aR)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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(C(=O)N(C)C(C)(C)C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C37H59NO4/c1-22(2)29-25(40)21-37(31(41)38(12)32(4,5)6)20-19-35(10)24(30(29)37)13-14-27-34(9)17-16-28(42-23(3)39)33(7,8)26(34)15-18-36(27,35)11/h22,26-29H,13-21H2,1-12H3/t26?,27?,28-,29?,34-,35+,36+,37+/m0/s1
• InChIKey: RUIWHAVRGDKMFG-XNDCQKTHSA-N
• XLogP: 8.16
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.88
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 123746089) is [(3aR,5aS,5bR,9S,11aR)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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(C(=O)N(C)C(C)(C)C)CC[C@]23C)C1(C)C.

What is the InChIKey of [(3aR,5aS,5bR,9S,11aR)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 RUIWHAVRGDKMFG-XNDCQKTHSA-N. The full InChI is InChI=1S/C37H59NO4/c1-22(2)29-25(40)21-37(31(41)38(12)32(4,5)6)20-19-35(10)24(30(29)37)13-14-27-34(9)17-16-28(42-23(3)39)33(7,8)26(34)15-18-36(27,35)11/h22,26-29H,13-21H2,1-12H3/t26?,27?,28-,29?,34-,35+,36+,37+/m0/s1.

What are the key properties of [(3aR,5aS,5bR,9S,11aR)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 581.88 g/mol, XLogP of 8.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5aS,5bR,9S,11aR)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 123746089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).