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

C42H66N2O5 — CID 58206561

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

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (PubChem CID 58206561) has the molecular formula C42H66N2O5 and a molecular weight of 679.00 g/mol. Its IUPAC name is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• PubChem CID: 58206561
• Molecular Formula: C42H66N2O5
• Molecular Weight: 679.00 g/mol
• Exact Mass: 678.50
• IUPAC Name: [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)[C@H]2CCCCN2C)CC1=O
• InChI: InChI=1S/C42H66N2O5/c1-26(2)34-29(46)23-42(43-36(48)28-13-11-12-22-44(28)10)21-20-40(8)27(35(34)42)14-15-31-39(7)18-17-32(49-33(47)24-37(3,4)25-45)38(5,6)30(39)16-19-41(31,40)9/h25-28,30-32H,11-24H2,1-10H3,(H,43,48)/t27-,28-,30+,31-,32+,39+,40-,41-,42-/m1/s1
• InChIKey: OIKYCIAWDNVMID-GVHJGEHTSA-N
• XLogP: 7.85
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.00
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (CID 58206561) is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

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

The canonical SMILES for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)[C@H]2CCCCN2C)CC1=O.

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

The InChIKey is OIKYCIAWDNVMID-GVHJGEHTSA-N. The full InChI is InChI=1S/C42H66N2O5/c1-26(2)34-29(46)23-42(43-36(48)28-13-11-12-22-44(28)10)21-20-40(8)27(35(34)42)14-15-31-39(7)18-17-32(49-33(47)24-37(3,4)25-45)38(5,6)30(39)16-19-41(31,40)9/h25-28,30-32H,11-24H2,1-10H3,(H,43,48)/t27-,28-,30+,31-,32+,39+,40-,41-,42-/m1/s1.

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

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate has a molecular weight of 679.00 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[(2R)-1-methylpiperidine-2-carbonyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 58206561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).