1-O-[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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

C39H61NO6 — CID 123886968

About 1-O-[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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 123886968) has the molecular formula C39H61NO6 and a molecular weight of 639.92 g/mol. Its IUPAC name is 1-O-[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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: 123886968
• Molecular Formula: C39H61NO6
• Molecular Weight: 639.92 g/mol
• Exact Mass: 639.45
• IUPAC Name: 1-O-[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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(C=C[N+](=O)[O-])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/C39H61NO6/c1-25(2)26-13-18-39(21-22-40(43)44)20-19-37(8)27(33(26)39)11-12-29-36(7)16-15-30(35(5,6)28(36)14-17-38(29,37)9)46-32(42)24-34(3,4)23-31(41)45-10/h21-22,26-30,33H,1,11-20,23-24H2,2-10H3/t26?,27?,28?,29?,30-,33?,36-,37+,38+,39+/m0/s1
• InChIKey: GRBNNOJUNMLFLP-AOZIHRMRSA-N
• XLogP: 9.33
• TPSA: 95.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.92
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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 123886968) is 1-O-[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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(C=C[N+](=O)[O-])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,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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 GRBNNOJUNMLFLP-AOZIHRMRSA-N. The full InChI is InChI=1S/C39H61NO6/c1-25(2)26-13-18-39(21-22-40(43)44)20-19-37(8)27(33(26)39)11-12-29-36(7)16-15-30(35(5,6)28(36)14-17-38(29,37)9)46-32(42)24-34(3,4)23-31(41)45-10/h21-22,26-30,33H,1,11-20,23-24H2,2-10H3/t26?,27?,28?,29?,30-,33?,36-,37+,38+,39+/m0/s1.

What are the key properties of 1-O-[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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 639.92 g/mol, XLogP of 9.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1R,3aS,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(2-nitroethenyl)-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 123886968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).