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

C54H78N4O10 — CID 6628591

About [(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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 6628591) has the molecular formula C54H78N4O10 and a molecular weight of 943.24 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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: 6628591
• Molecular Formula: C54H78N4O10
• Molecular Weight: 943.24 g/mol
• Exact Mass: 942.57
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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(=NOCC)C[C@@H]1N(CCC)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
• InChI: InChI=1S/C54H78N4O10/c1-5-9-10-11-12-13-14-15-16-19-32-55-53(62)67-43-29-30-48-46(38-43)51-44(23-18-21-35-60)41(22-17-20-34-59)37-45-47(56-66-8-4)39-49(54(68-48,52(45)51)65-36-7-3)57(33-6-2)50(61)31-26-40-24-27-42(28-25-40)58(63)64/h7,24-31,37-38,41,44,49,51-52,59-60H,3,5-6,8-23,32-36,39H2,1-2,4H3,(H,55,62)/t41-,44+,49-,51+,52+,54+/m0/s1
• InChIKey: XGUSYCLFXOOMEJ-ADJJSZDPSA-N
• XLogP: 11.21
• TPSA: 182.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.24
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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 6628591) is [(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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(=NOCC)C[C@@H]1N(CCC)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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 XGUSYCLFXOOMEJ-ADJJSZDPSA-N. The full InChI is InChI=1S/C54H78N4O10/c1-5-9-10-11-12-13-14-15-16-19-32-55-53(62)67-43-29-30-48-46(38-43)51-44(23-18-21-35-60)41(22-17-20-34-59)37-45-47(56-66-8-4)39-49(54(68-48,52(45)51)65-36-7-3)57(33-6-2)50(61)31-26-40-24-27-42(28-25-40)58(63)64/h7,24-31,37-38,41,44,49,51-52,59-60H,3,5-6,8-23,32-36,39H2,1-2,4H3,(H,55,62)/t41-,44+,49-,51+,52+,54+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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 943.24 g/mol, XLogP of 11.21, 31 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-10-[3-(4-nitrophenyl)prop-2-enoyl-propylamino]-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 6628591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).