but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate

C44H58N2O10 — CID 6631272

About but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate

but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate (PubChem CID 6631272) has the molecular formula C44H58N2O10 and a molecular weight of 774.95 g/mol. Its IUPAC name is but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate
• PubChem CID: 6631272
• Molecular Formula: C44H58N2O10
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.41
• IUPAC Name: but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate
• SMILES: C=CCCOC(=O)N(CCC)[C@H]1CC(=NOC)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(Oc5ccc(OC)c(C=O)c5)ccc4O[C@@]1(OCC=C)[C@H]23
• InChI: InChI=1S/C44H58N2O10/c1-6-9-24-53-43(50)46(20-7-2)40-28-37(45-52-5)35-26-30(14-10-12-21-47)34(15-11-13-22-48)41-36-27-33(55-32-16-18-38(51-4)31(25-32)29-49)17-19-39(36)56-44(40,42(35)41)54-23-8-3/h6,8,16-19,25-27,29-30,34,40-42,47-48H,1,3,7,9-15,20-24,28H2,2,4-5H3/t30-,34+,40-,41+,42+,44+/m0/s1
• InChIKey: QOLPXMFAKWXROM-OTROQXCPSA-N
• XLogP: 7.99
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate?

The IUPAC name of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate (CID 6631272) is but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate.

What is the SMILES notation for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate?

The canonical SMILES for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate is C=CCCOC(=O)N(CCC)[C@H]1CC(=NOC)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(Oc5ccc(OC)c(C=O)c5)ccc4O[C@@]1(OCC=C)[C@H]23.

What is the InChIKey of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate?

The InChIKey is QOLPXMFAKWXROM-OTROQXCPSA-N. The full InChI is InChI=1S/C44H58N2O10/c1-6-9-24-53-43(50)46(20-7-2)40-28-37(45-52-5)35-26-30(14-10-12-21-47)34(15-11-13-22-48)41-36-27-33(55-32-16-18-38(51-4)31(25-32)29-49)17-19-39(36)56-44(40,42(35)41)54-23-8-3/h6,8,16-19,25-27,29-30,34,40-42,47-48H,1,3,7,9-15,20-24,28H2,2,4-5H3/t30-,34+,40-,41+,42+,44+/m0/s1.

What are the key properties of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate?

but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate has a molecular weight of 774.95 g/mol, XLogP of 7.99, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-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-10-yl]-N-propylcarbamate is sourced from PubChem (CID 6631272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).