N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide

C36H59N3O2 — CID 67068714

About N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide

N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide (PubChem CID 67068714) has the molecular formula C36H59N3O2 and a molecular weight of 565.89 g/mol. Its IUPAC name is N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide
• PubChem CID: 67068714
• Molecular Formula: C36H59N3O2
• Molecular Weight: 565.89 g/mol
• Exact Mass: 565.46
• IUPAC Name: N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(NC(=O)N6CCC(N)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O
• InChI: InChI=1S/C36H59N3O2/c1-22(2)29-25(40)21-33(5)17-18-35(7)24(30(29)33)9-10-27-34(6)15-12-28(32(3,4)26(34)11-16-36(27,35)8)38-31(41)39-19-13-23(37)14-20-39/h22-24,26-28H,9-21,37H2,1-8H3,(H,38,41)/t24-,26+,27-,28?,33+,34+,35-,36-/m1/s1
• InChIKey: ORPJOQYMEISRAV-BWDDBOETSA-N
• XLogP: 7.49
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.89
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide?

The IUPAC name of N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide (CID 67068714) is N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide.

What is the SMILES notation for N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide?

The canonical SMILES for N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(NC(=O)N6CCC(N)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O.

What is the InChIKey of N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide?

The InChIKey is ORPJOQYMEISRAV-BWDDBOETSA-N. The full InChI is InChI=1S/C36H59N3O2/c1-22(2)29-25(40)21-33(5)17-18-35(7)24(30(29)33)9-10-27-34(6)15-12-28(32(3,4)26(34)11-16-36(27,35)8)38-31(41)39-19-13-23(37)14-20-39/h22-24,26-28H,9-21,37H2,1-8H3,(H,38,41)/t24-,26+,27-,28?,33+,34+,35-,36-/m1/s1.

What are the key properties of N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide?

N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide has a molecular weight of 565.89 g/mol, XLogP of 7.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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]-4-aminopiperidine-1-carboxamide is sourced from PubChem (CID 67068714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).