(4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine

C25H29BrN2O3 — CID 100922698

About (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine

(4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine (PubChem CID 100922698) has the molecular formula C25H29BrN2O3 and a molecular weight of 485.42 g/mol. Its IUPAC name is (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine.

Molecular Properties

• Compound Name: (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine
• PubChem CID: 100922698
• Molecular Formula: C25H29BrN2O3
• Molecular Weight: 485.42 g/mol
• Exact Mass: 484.14
• IUPAC Name: (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine
• SMILES: COc1ccc2c(c1)CC[C@H]1[C@@H]3CC(Br)CC(Nc4ccc([N+](=O)[O-])cc4)[C@H]3CC[C@H]21
• InChI: InChI=1S/C25H29BrN2O3/c1-31-19-7-9-20-15(12-19)2-8-22-21(20)10-11-23-24(22)13-16(26)14-25(23)27-17-3-5-18(6-4-17)28(29)30/h3-7,9,12,16,21-25,27H,2,8,10-11,13-14H2,1H3/t16?,21-,22-,23+,24+,25?/m1/s1
• InChIKey: JIJBHWONHYACKH-BUUMZITOSA-N
• XLogP: 6.31
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.42
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine?

The IUPAC name of (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine (CID 100922698) is (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine.

What is the SMILES notation for (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine?

The canonical SMILES for (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine is COc1ccc2c(c1)CC[C@H]1[C@@H]3CC(Br)CC(Nc4ccc([N+](=O)[O-])cc4)[C@H]3CC[C@H]21.

What is the InChIKey of (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine?

The InChIKey is JIJBHWONHYACKH-BUUMZITOSA-N. The full InChI is InChI=1S/C25H29BrN2O3/c1-31-19-7-9-20-15(12-19)2-8-22-21(20)10-11-23-24(22)13-16(26)14-25(23)27-17-3-5-18(6-4-17)28(29)30/h3-7,9,12,16,21-25,27H,2,8,10-11,13-14H2,1H3/t16?,21-,22-,23+,24+,25?/m1/s1.

What are the key properties of (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine?

(4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine has a molecular weight of 485.42 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,4bS,10bS,12aS)-3-bromo-8-methoxy-N-(4-nitrophenyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-1-amine is sourced from PubChem (CID 100922698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).