[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

C56H82N4O10 — CID 6633221

About [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (PubChem CID 6633221) has the molecular formula C56H82N4O10 and a molecular weight of 971.29 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• PubChem CID: 6633221
• Molecular Formula: C56H82N4O10
• Molecular Weight: 971.29 g/mol
• Exact Mass: 970.60
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(CCOCCO)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C56H82N4O10/c1-6-8-9-10-11-12-13-14-15-18-29-58-54(65)68-44-27-28-49-47(38-44)51-45(22-17-20-32-62)43(21-16-19-31-61)37-46-48(59-70-55(3,4)5)39-50(56(69-49,52(46)51)67-34-7-2)60(30-35-66-36-33-63)53(64)42-25-23-41(40-57)24-26-42/h7,23-28,37-38,43,45,50-52,61-63H,2,6,8-22,29-36,39H2,1,3-5H3,(H,58,65)/t43-,45+,50-,51+,52+,56+/m0/s1
• InChIKey: YIPHAPUUQCQGPF-BFJJMTTRSA-N
• XLogP: 10.15
• TPSA: 192.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.29
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (CID 6633221) is [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

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

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(CCOCCO)C(=O)c1ccc(C#N)cc1)[C@H]32.

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

The InChIKey is YIPHAPUUQCQGPF-BFJJMTTRSA-N. The full InChI is InChI=1S/C56H82N4O10/c1-6-8-9-10-11-12-13-14-15-18-29-58-54(65)68-44-27-28-49-47(38-44)51-45(22-17-20-32-62)43(21-16-19-31-61)37-46-48(59-70-55(3,4)5)39-50(56(69-49,52(46)51)67-34-7-2)60(30-35-66-36-33-63)53(64)42-25-23-41(40-57)24-26-42/h7,23-28,37-38,43,45,50-52,61-63H,2,6,8-22,29-36,39H2,1,3-5H3,(H,58,65)/t43-,45+,50-,51+,52+,56+/m0/s1.

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

[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate has a molecular weight of 971.29 g/mol, XLogP of 10.15, 31 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-[2-(2-hydroxyethoxy)ethyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 6633221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).