[(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

C47H75N3O8 — CID 6628560

About [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate

[(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (PubChem CID 6628560) has the molecular formula C47H75N3O8 and a molecular weight of 810.13 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• PubChem CID: 6628560
• Molecular Formula: C47H75N3O8
• Molecular Weight: 810.13 g/mol
• Exact Mass: 809.56
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(CCC)C(=O)CCCCCCCCCCC)[C@H]32
• InChI: InChI=1S/C47H75N3O8/c1-6-11-12-13-14-15-16-17-18-25-43(53)50(28-7-2)42-34-40(49-56-10-5)38-32-35(23-19-21-29-51)37(24-20-22-30-52)44-39-33-36(57-46(54)48-9-4)26-27-41(39)58-47(42,45(38)44)55-31-8-3/h8,26-27,32-33,35,37,42,44-45,51-52H,3,6-7,9-25,28-31,34H2,1-2,4-5H3,(H,48,54)/t35-,37+,42-,44+,45+,47+/m0/s1
• InChIKey: DRWBICXAPZLJJW-QVZSZLCGSA-N
• XLogP: 9.61
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.13
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (CID 6628560) is [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(CCC)C(=O)CCCCCCCCCCC)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The InChIKey is DRWBICXAPZLJJW-QVZSZLCGSA-N. The full InChI is InChI=1S/C47H75N3O8/c1-6-11-12-13-14-15-16-17-18-25-43(53)50(28-7-2)42-34-40(49-56-10-5)38-32-35(23-19-21-29-51)37(24-20-22-30-52)44-39-33-36(57-46(54)48-9-4)26-27-41(39)58-47(42,45(38)44)55-31-8-3/h8,26-27,32-33,35,37,42,44-45,51-52H,3,6-7,9-25,28-31,34H2,1-2,4-5H3,(H,48,54)/t35-,37+,42-,44+,45+,47+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

[(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate has a molecular weight of 810.13 g/mol, XLogP of 9.61, 28 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(propyl)amino]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is sourced from PubChem (CID 6628560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).