2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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

C53H70N2O10 — CID 6630743

About 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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 6630743) has the molecular formula C53H70N2O10 and a molecular weight of 895.15 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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: 6630743
• Molecular Formula: C53H70N2O10
• Molecular Weight: 895.15 g/mol
• Exact Mass: 894.50
• IUPAC Name: 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)C(=O)OCCOCc1ccccc1)[C@H]32
• InChI: InChI=1S/C53H70N2O10/c1-5-25-55(52(58)61-31-30-59-36-39-16-8-7-9-17-39)48-35-46(54-65-49-20-12-15-29-60-49)44-33-40(18-10-13-26-56)43(19-11-14-27-57)50-45-34-42(63-41-22-21-37(3)38(4)32-41)23-24-47(45)64-53(48,51(44)50)62-28-6-2/h6-9,16-17,21-24,32-34,40,43,48-51,56-57H,2,5,10-15,18-20,25-31,35-36H2,1,3-4H3/t40-,43+,48-,49?,50+,51+,53+/m0/s1
• InChIKey: BHMKHTIRLVFFPR-ZVZNYRAZSA-N
• XLogP: 10.32
• TPSA: 137.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.15
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	2
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-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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 6630743) is 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)C(=O)OCCOCc1ccccc1)[C@H]32.

What is the InChIKey of 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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 BHMKHTIRLVFFPR-ZVZNYRAZSA-N. The full InChI is InChI=1S/C53H70N2O10/c1-5-25-55(52(58)61-31-30-59-36-39-16-8-7-9-17-39)48-35-46(54-65-49-20-12-15-29-60-49)44-33-40(18-10-13-26-56)43(19-11-14-27-57)50-45-34-42(63-41-22-21-37(3)38(4)32-41)23-24-47(45)64-53(48,51(44)50)62-28-6-2/h6-9,16-17,21-24,32-34,40,43,48-51,56-57H,2,5,10-15,18-20,25-31,35-36H2,1,3-4H3/t40-,43+,48-,49?,50+,51+,53+/m0/s1.

What are the key properties of 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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 895.15 g/mol, XLogP of 10.32, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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 6630743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).