[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(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

C43H65N3O8 — CID 6628545

About [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(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-[3-cyclopentylpropanoyl(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 6628545) has the molecular formula C43H65N3O8 and a molecular weight of 752.01 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(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-[3-cyclopentylpropanoyl(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: 6628545
• Molecular Formula: C43H65N3O8
• Molecular Weight: 752.01 g/mol
• Exact Mass: 751.48
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(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)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C43H65N3O8/c1-5-23-46(39(49)22-19-30-15-9-10-16-30)38-29-36(45-52-8-4)34-27-31(17-11-13-24-47)33(18-12-14-25-48)40-35-28-32(53-42(50)44-7-3)20-21-37(35)54-43(38,41(34)40)51-26-6-2/h6,20-21,27-28,30-31,33,38,40-41,47-48H,2,5,7-19,22-26,29H2,1,3-4H3,(H,44,50)/t31-,33+,38-,40+,41+,43+/m0/s1
• InChIKey: KFHINXIIAWYBGJ-ULYIOCFZSA-N
• XLogP: 7.66
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.01
LogP ≤ 5	7.66
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-[3-cyclopentylpropanoyl(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-[3-cyclopentylpropanoyl(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 6628545) is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(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-[3-cyclopentylpropanoyl(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-[3-cyclopentylpropanoyl(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)CCC1CCCC1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(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 KFHINXIIAWYBGJ-ULYIOCFZSA-N. The full InChI is InChI=1S/C43H65N3O8/c1-5-23-46(39(49)22-19-30-15-9-10-16-30)38-29-36(45-52-8-4)34-27-31(17-11-13-24-47)33(18-12-14-25-48)40-35-28-32(53-42(50)44-7-3)20-21-37(35)54-43(38,41(34)40)51-26-6-2/h6,20-21,27-28,30-31,33,38,40-41,47-48H,2,5,7-19,22-26,29H2,1,3-4H3,(H,44,50)/t31-,33+,38-,40+,41+,43+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(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-[3-cyclopentylpropanoyl(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 752.01 g/mol, XLogP of 7.66, 21 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-[3-cyclopentylpropanoyl(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 6628545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).