2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

C54H65N3O11 — CID 3354401

About 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (PubChem CID 3354401) has the molecular formula C54H65N3O11 and a molecular weight of 932.12 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

Molecular Properties

• Compound Name: 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• PubChem CID: 3354401
• Molecular Formula: C54H65N3O11
• Molecular Weight: 932.12 g/mol
• Exact Mass: 931.46
• IUPAC Name: 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• SMILES: C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCOCc1ccccc1)C32
• InChI: InChI=1S/C54H65N3O11/c1-4-26-66-54-50(57(33-39-20-22-48-49(29-39)65-36-64-48)53(60)62-28-27-61-34-38-15-7-6-8-16-38)32-46(56-67-5-2)44-30-40(17-9-11-24-58)43(19-10-12-25-59)51(52(44)54)45-31-42(21-23-47(45)68-54)63-35-41-18-13-14-37(3)55-41/h4,6-8,13-16,18,20-23,29-31,40,43,50-52,58-59H,1,5,9-12,17,19,24-28,32-36H2,2-3H3
• InChIKey: GIGJSBHRURJVPS-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 159.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.12
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The IUPAC name of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 3354401) is 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

What is the SMILES notation for 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The canonical SMILES for 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)OCCOCc1ccccc1)C32.

What is the InChIKey of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The InChIKey is GIGJSBHRURJVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65N3O11/c1-4-26-66-54-50(57(33-39-20-22-48-49(29-39)65-36-64-48)53(60)62-28-27-61-34-38-15-7-6-8-16-38)32-46(56-67-5-2)44-30-40(17-9-11-24-58)43(19-10-12-25-59)51(52(44)54)45-31-42(21-23-47(45)68-54)63-35-41-18-13-14-37(3)55-41/h4,6-8,13-16,18,20-23,29-31,40,43,50-52,58-59H,1,5,9-12,17,19,24-28,32-36H2,2-3H3.

What are the key properties of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate has a molecular weight of 932.12 g/mol, XLogP of 9.21, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is sourced from PubChem (CID 3354401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).