(1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C48H62N4O3 — CID 91312775

About (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 91312775) has the molecular formula C48H62N4O3 and a molecular weight of 743.05 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 91312775
• Molecular Formula: C48H62N4O3
• Molecular Weight: 743.05 g/mol
• Exact Mass: 742.48
• IUPAC Name: (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C(C)C1CC[C@]2(C(=O)NCCc3cccc(-c4nnc(Cc5ccc(C#N)cc5)o4)c3)CC[C@]3(C)C(CCC4C5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C48H62N4O3/c1-30(2)35-17-23-48(25-24-46(6)36(41(35)48)15-16-38-45(5)21-19-39(53)44(3,4)37(45)18-22-47(38,46)7)43(54)50-26-20-31-9-8-10-34(27-31)42-52-51-40(55-42)28-32-11-13-33(29-49)14-12-32/h8-14,27,35-39,41,53H,1,15-26,28H2,2-7H3,(H,50,54)/t35?,36?,37?,38?,39-,41?,45?,46+,47+,48-/m0/s1
• InChIKey: XCMBCDZNLVGCIH-VPLPSSLMSA-N
• XLogP: 9.88
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.05
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
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 (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 91312775) is (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is C=C(C)C1CC[C@]2(C(=O)NCCc3cccc(-c4nnc(Cc5ccc(C#N)cc5)o4)c3)CC[C@]3(C)C(CCC4C5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is XCMBCDZNLVGCIH-VPLPSSLMSA-N. The full InChI is InChI=1S/C48H62N4O3/c1-30(2)35-17-23-48(25-24-46(6)36(41(35)48)15-16-38-45(5)21-19-39(53)44(3,4)37(45)18-22-47(38,46)7)43(54)50-26-20-31-9-8-10-34(27-31)42-52-51-40(55-42)28-32-11-13-33(29-49)14-12-32/h8-14,27,35-39,41,53H,1,15-26,28H2,2-7H3,(H,50,54)/t35?,36?,37?,38?,39-,41?,45?,46+,47+,48-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

(1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 743.05 g/mol, XLogP of 9.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 91312775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).