[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate

C48H58N4O10 — CID 6631425

About [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate

[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 6631425) has the molecular formula C48H58N4O10 and a molecular weight of 851.01 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 6631425
• Molecular Formula: C48H58N4O10
• Molecular Weight: 851.01 g/mol
• Exact Mass: 850.42
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C48H58N4O10/c1-6-22-52(46(55)32-16-14-31(30-49)15-17-32)43-29-40(51-59-5)37-26-33(12-8-10-23-53)36(13-9-11-24-54)44-38-27-35(19-21-41(38)62-48(43,45(37)44)60-25-7-2)61-47(56)50-39-20-18-34(57-3)28-42(39)58-4/h7,14-21,26-28,33,36,43-45,53-54H,2,6,8-13,22-25,29H2,1,3-5H3,(H,50,56)/t33-,36+,43-,44+,45+,48+/m0/s1
• InChIKey: GZRTVNKOTYRKAO-YFMCUYTNSA-N
• XLogP: 8.00
• TPSA: 181.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.01
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
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)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 6631425) is [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)C(=O)c1ccc(C#N)cc1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is GZRTVNKOTYRKAO-YFMCUYTNSA-N. The full InChI is InChI=1S/C48H58N4O10/c1-6-22-52(46(55)32-16-14-31(30-49)15-17-32)43-29-40(51-59-5)37-26-33(12-8-10-23-53)36(13-9-11-24-54)44-38-27-35(19-21-41(38)62-48(43,45(37)44)60-25-7-2)61-47(56)50-39-20-18-34(57-3)28-42(39)58-4/h7,14-21,26-28,33,36,43-45,53-54H,2,6,8-13,22-25,29H2,1,3-5H3,(H,50,56)/t33-,36+,43-,44+,45+,48+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 851.01 g/mol, XLogP of 8.00, 20 rotatable bonds, 3 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)-propylamino]-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-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 6631425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).