tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

C42H59NO3 — CID 163852501

About tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 163852501) has the molecular formula C42H59NO3 and a molecular weight of 625.94 g/mol. Its IUPAC name is tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 163852501
• Molecular Formula: C42H59NO3
• Molecular Weight: 625.94 g/mol
• Exact Mass: 625.45
• IUPAC Name: tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(/C=C/N=O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H59NO3/c1-27(2)30-17-22-42(25-26-43-45)24-23-40(9)32(35(30)42)15-16-34-39(8)20-18-31(38(6,7)33(39)19-21-41(34,40)10)28-11-13-29(14-12-28)36(44)46-37(3,4)5/h11-14,18,25-26,30,32-35H,1,15-17,19-24H2,2-10H3/b26-25+/t30-,32?,33-,34+,35+,39-,40+,41+,42+/m0/s1
• InChIKey: OVNZRXLKIROSKN-LXHOWFBZSA-N
• XLogP: 11.57
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.94
LogP ≤ 5	11.57
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 tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 163852501) is tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is C=C(C)[C@@H]1CC[C@]2(/C=C/N=O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is OVNZRXLKIROSKN-LXHOWFBZSA-N. The full InChI is InChI=1S/C42H59NO3/c1-27(2)30-17-22-42(25-26-43-45)24-23-40(9)32(35(30)42)15-16-34-39(8)20-18-31(38(6,7)33(39)19-21-41(34,40)10)28-11-13-29(14-12-28)36(44)46-37(3,4)5/h11-14,18,25-26,30,32-35H,1,15-17,19-24H2,2-10H3/b26-25+/t30-,32?,33-,34+,35+,39-,40+,41+,42+/m0/s1.

What are the key properties of tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 625.94 g/mol, XLogP of 11.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(E)-2-nitrosoethenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 163852501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).