N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide

C36H58N2O3 — CID 70994073

About N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide

N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide (PubChem CID 70994073) has the molecular formula C36H58N2O3 and a molecular weight of 566.87 g/mol. Its IUPAC name is N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide
• PubChem CID: 70994073
• Molecular Formula: C36H58N2O3
• Molecular Weight: 566.87 g/mol
• Exact Mass: 566.44
• IUPAC Name: N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide
• SMILES: CC(C)C1=C2C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CCC2(NC(=O)C2CN(C(C)C)C2)CC1=O
• InChI: InChI=1S/C36H58N2O3/c1-21(2)29-25(39)18-36(37-31(41)23-19-38(20-23)22(3)4)17-16-34(8)24(30(29)36)10-11-27-33(7)14-13-28(40)32(5,6)26(33)12-15-35(27,34)9/h21-24,26-28,40H,10-20H2,1-9H3,(H,37,41)/t24?,26?,27?,28-,33-,34+,35+,36?/m0/s1
• InChIKey: NAEHMDOYVCTADQ-BXJWKNRPSA-N
• XLogP: 6.54
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.87
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide (CID 70994073) is N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide.

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

The canonical SMILES for N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide is CC(C)C1=C2C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CCC2(NC(=O)C2CN(C(C)C)C2)CC1=O.

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

The InChIKey is NAEHMDOYVCTADQ-BXJWKNRPSA-N. The full InChI is InChI=1S/C36H58N2O3/c1-21(2)29-25(39)18-36(37-31(41)23-19-38(20-23)22(3)4)17-16-34(8)24(30(29)36)10-11-27-33(7)14-13-28(40)32(5,6)26(33)12-15-35(27,34)9/h21-24,26-28,40H,10-20H2,1-9H3,(H,37,41)/t24?,26?,27?,28-,33-,34+,35+,36?/m0/s1.

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

N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide has a molecular weight of 566.87 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-1-propan-2-ylazetidine-3-carboxamide is sourced from PubChem (CID 70994073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).