2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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

C37H56N2O8 — CID 6627358

About 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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

2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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 6627358) has the molecular formula C37H56N2O8 and a molecular weight of 656.86 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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: 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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: 6627358
• Molecular Formula: C37H56N2O8
• Molecular Weight: 656.86 g/mol
• Exact Mass: 656.40
• IUPAC Name: 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)C(=O)OCC(C)(C)C)[C@H]32
• InChI: InChI=1S/C37H56N2O8/c1-7-17-39(35(43)45-24-36(3,4)5)32-23-30(38-44-6)28-21-25(13-9-11-18-40)27(14-10-12-19-41)33-29-22-26(42)15-16-31(29)47-37(32,34(28)33)46-20-8-2/h8,15-16,21-22,25,27,32-34,40-42H,2,7,9-14,17-20,23-24H2,1,3-6H3/t25-,27+,32-,33+,34+,37+/m0/s1
• InChIKey: OBIOLCDYWMZRPY-UXYXFNMOSA-N
• XLogP: 6.55
• TPSA: 130.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.86
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-hydroxy-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 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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 6627358) is 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)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-hydroxy-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 OBIOLCDYWMZRPY-UXYXFNMOSA-N. The full InChI is InChI=1S/C37H56N2O8/c1-7-17-39(35(43)45-24-36(3,4)5)32-23-30(38-44-6)28-21-25(13-9-11-18-40)27(14-10-12-19-41)33-29-22-26(42)15-16-31(29)47-37(32,34(28)33)46-20-8-2/h8,15-16,21-22,25,27,32-34,40-42H,2,7,9-14,17-20,23-24H2,1,3-6H3/t25-,27+,32-,33+,34+,37+/m0/s1.

What are the key properties of 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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?

2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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 656.86 g/mol, XLogP of 6.55, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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 6627358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).