ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C35H52N2O10 — CID 5149031

About ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 5149031) has the molecular formula C35H52N2O10 and a molecular weight of 660.81 g/mol. Its IUPAC name is ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 5149031
• Molecular Formula: C35H52N2O10
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.36
• IUPAC Name: ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCOCCO)C(=O)OCC)C32
• InChI: InChI=1S/C35H52N2O10/c1-4-18-46-35-31(37(34(42)45-5-2)14-19-44-20-17-40)23-29(36-43-3)27-21-24(10-6-8-15-38)26(11-7-9-16-39)32(33(27)35)28-22-25(41)12-13-30(28)47-35/h4,12-13,21-22,24,26,31-33,38-41H,1,5-11,14-20,23H2,2-3H3
• InChIKey: VBDHJNFDTPXFFS-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 159.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 5149031) is ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is C=CCOC12Oc3ccc(O)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCOCCO)C(=O)OCC)C32.

What is the InChIKey of ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is VBDHJNFDTPXFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O10/c1-4-18-46-35-31(37(34(42)45-5-2)14-19-44-20-17-40)23-29(36-43-3)27-21-24(10-6-8-15-38)26(11-7-9-16-39)32(33(27)35)28-22-25(41)12-13-30(28)47-35/h4,12-13,21-22,24,26,31-33,38-41H,1,5-11,14-20,23H2,2-3H3.

What are the key properties of ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 660.81 g/mol, XLogP of 4.12, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-hydroxy-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 5149031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).