2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C44H67N3O10 — CID 6630778

About 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6630778) has the molecular formula C44H67N3O10 and a molecular weight of 798.03 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: 6630778
• Molecular Formula: C44H67N3O10
• Molecular Weight: 798.03 g/mol
• Exact Mass: 797.48
• IUPAC Name: 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)C(=O)OCC(C)(C)C)[C@H]32
• InChI: InChI=1S/C44H67N3O10/c1-7-21-47(42(51)53-29-43(4,5)6)37-28-35(46-57-38-18-12-15-25-52-38)33-26-30(16-10-13-22-48)32(17-11-14-23-49)39-34-27-31(55-41(50)45-9-3)19-20-36(34)56-44(37,40(33)39)54-24-8-2/h8,19-20,26-27,30,32,37-40,48-49H,2,7,9-18,21-25,28-29H2,1,3-6H3,(H,45,50)/t30-,32+,37-,38?,39+,40+,44+/m0/s1
• InChIKey: IGEDLSXKXRJSOH-ZKQOSTMYSA-N
• XLogP: 7.85
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.03
LogP ≤ 5	7.85
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6630778) is 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)C(=O)OCC(C)(C)C)[C@H]32.

What is the InChIKey of 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 IGEDLSXKXRJSOH-ZKQOSTMYSA-N. The full InChI is InChI=1S/C44H67N3O10/c1-7-21-47(42(51)53-29-43(4,5)6)37-28-35(46-57-38-18-12-15-25-52-38)33-26-30(16-10-13-22-48)32(17-11-14-23-49)39-34-27-31(55-41(50)45-9-3)19-20-36(34)56-44(37,40(33)39)54-24-8-2/h8,19-20,26-27,30,32,37-40,48-49H,2,7,9-18,21-25,28-29H2,1,3-6H3,(H,45,50)/t30-,32+,37-,38?,39+,40+,44+/m0/s1.

What are the key properties of 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 798.03 g/mol, XLogP of 7.85, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6630778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).