ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate

C60H56N4O16S2 — CID 139050695

About ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate

ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate (PubChem CID 139050695) has the molecular formula C60H56N4O16S2 and a molecular weight of 1153.25 g/mol. Its IUPAC name is ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate
• PubChem CID: 139050695
• Molecular Formula: C60H56N4O16S2
• Molecular Weight: 1153.25 g/mol
• Exact Mass: 1152.31
• IUPAC Name: ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate
• SMILES: CCOC(=O)C1=C(OC(C)=O)C[C@@H](c2ccccc2)[C@]2([N+](=O)[O-])c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)[C@H]12.CCOC(=O)C1=C(OC(C)=O)C[C@@H](c2ccccc2)[C@]2([N+](=O)[O-])c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)[C@H]12
• InChI: InChI=1S/2C30H28N2O8S/c2*1-4-39-29(34)27-26(40-20(3)33)18-24(21-10-6-5-7-11-21)30(32(35)36)23-12-8-9-13-25(23)31(28(27)30)41(37,38)22-16-14-19(2)15-17-22/h2*5-17,24,28H,4,18H2,1-3H3/t2*24-,28+,30+/m00/s1
• InChIKey: CKXVQWMQBCVVNN-ALHDUETCSA-N
• XLogP: 9.22
• TPSA: 266.24 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.25
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate?

The IUPAC name of ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate (CID 139050695) is ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate.

What is the SMILES notation for ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate?

The canonical SMILES for ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate is CCOC(=O)C1=C(OC(C)=O)C[C@@H](c2ccccc2)[C@]2([N+](=O)[O-])c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)[C@H]12.CCOC(=O)C1=C(OC(C)=O)C[C@@H](c2ccccc2)[C@]2([N+](=O)[O-])c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)[C@H]12.

What is the InChIKey of ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate?

The InChIKey is CKXVQWMQBCVVNN-ALHDUETCSA-N. The full InChI is InChI=1S/2C30H28N2O8S/c2*1-4-39-29(34)27-26(40-20(3)33)18-24(21-10-6-5-7-11-21)30(32(35)36)23-12-8-9-13-25(23)31(28(27)30)41(37,38)22-16-14-19(2)15-17-22/h2*5-17,24,28H,4,18H2,1-3H3/t2*24-,28+,30+/m00/s1.

What are the key properties of ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate?

ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate has a molecular weight of 1153.25 g/mol, XLogP of 9.22, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate is sourced from PubChem (CID 139050695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).