(E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide

C31H35N3O6 — CID 23631470

About (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 23631470) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide
• PubChem CID: 23631470
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4[N+](=O)[O-])[C@@H](C2)N(C)CC[C@]315
• InChI: InChI=1S/C31H35N3O6/c1-33-15-14-30-26-20-8-10-23(38-2)27(26)40-28(30)31(39-3)13-12-29(30,24(33)16-20)17-21(31)18-32-25(35)11-9-19-6-4-5-7-22(19)34(36)37/h4-11,21,24,28H,12-18H2,1-3H3,(H,32,35)/b11-9+/t21-,24-,28-,29-,30+,31-/m1/s1
• InChIKey: FMABZRUGTFUOAV-VJODRFLHSA-N
• XLogP: 3.88
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide (CID 23631470) is (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4[N+](=O)[O-])[C@@H](C2)N(C)CC[C@]315.

What is the InChIKey of (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide?

The InChIKey is FMABZRUGTFUOAV-VJODRFLHSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-33-15-14-30-26-20-8-10-23(38-2)27(26)40-28(30)31(39-3)13-12-29(30,24(33)16-20)17-21(31)18-32-25(35)11-9-19-6-4-5-7-22(19)34(36)37/h4-11,21,24,28H,12-18H2,1-3H3,(H,32,35)/b11-9+/t21-,24-,28-,29-,30+,31-/m1/s1.

What are the key properties of (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide?

(E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 545.64 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 23631470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).