1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate

C40H62N2O5 — CID 123764254

About 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate

1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate (PubChem CID 123764254) has the molecular formula C40H62N2O5 and a molecular weight of 650.95 g/mol. Its IUPAC name is 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate
• PubChem CID: 123764254
• Molecular Formula: C40H62N2O5
• Molecular Weight: 650.95 g/mol
• Exact Mass: 650.47
• IUPAC Name: 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate
• SMILES: C=C(C)C1CC[C@]2(CC(=O)C=[N+]=[N-])CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)OC)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C40H62N2O5/c1-25(2)27-13-18-40(21-26(43)24-42-41)20-19-38(8)28(34(27)40)11-12-30-37(7)16-15-31(36(5,6)29(37)14-17-39(30,38)9)47-33(45)23-35(3,4)22-32(44)46-10/h24,27-31,34H,1,11-23H2,2-10H3/t27?,28?,29?,30?,31-,34?,37-,38+,39+,40+/m0/s1
• InChIKey: QTGAICVXFBLIES-TUTJUNMUSA-N
• XLogP: 8.80
• TPSA: 106.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.95
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate?

The IUPAC name of 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate (CID 123764254) is 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate.

What is the SMILES notation for 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate?

The canonical SMILES for 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate is C=C(C)C1CC[C@]2(CC(=O)C=[N+]=[N-])CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)OC)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate?

The InChIKey is QTGAICVXFBLIES-TUTJUNMUSA-N. The full InChI is InChI=1S/C40H62N2O5/c1-25(2)27-13-18-40(21-26(43)24-42-41)20-19-38(8)28(34(27)40)11-12-30-37(7)16-15-31(36(5,6)29(37)14-17-39(30,38)9)47-33(45)23-35(3,4)22-32(44)46-10/h24,27-31,34H,1,11-23H2,2-10H3/t27?,28?,29?,30?,31-,34?,37-,38+,39+,40+/m0/s1.

What are the key properties of 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate?

1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate has a molecular weight of 650.95 g/mol, XLogP of 8.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1R,3aR,5aR,5bR,9S,11aR)-3a-(3-diazo-2-oxopropyl)-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]chrysen-9-yl] 5-O-methyl 3,3-dimethylpentanedioate is sourced from PubChem (CID 123764254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).