dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate

C71H101N3O9 — CID 6633311

About dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate

dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate (PubChem CID 6633311) has the molecular formula C71H101N3O9 and a molecular weight of 1140.60 g/mol. Its IUPAC name is dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

• Compound Name: dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 6633311
• Molecular Formula: C71H101N3O9
• Molecular Weight: 1140.60 g/mol
• Exact Mass: 1139.75
• IUPAC Name: dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)OCCCCCCCCCCCC)[C@H]32
• InChI: InChI=1S/C71H101N3O9/c1-4-7-9-11-13-15-17-19-21-30-45-72-69(77)82-59-43-44-65-63(51-59)67-61(42-29-32-47-76)57(38-28-31-46-75)50-62-64(73-81-54-55-35-24-23-25-36-55)52-66(71(83-65,68(62)67)80-48-6-3)74(53-58-40-34-39-56-37-26-27-41-60(56)58)70(78)79-49-33-22-20-18-16-14-12-10-8-5-2/h6,23-27,34-37,39-41,43-44,50-51,57,61,66-68,75-76H,3-5,7-22,28-33,38,42,45-49,52-54H2,1-2H3,(H,72,77)/t57-,61+,66-,67+,68+,71+/m0/s1
• InChIKey: QNDZQCJMZIPXTJ-MFOMCOOOSA-N
• XLogP: 17.24
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.60
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

The IUPAC name of dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate (CID 6633311) is dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate.

What is the SMILES notation for dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

The canonical SMILES for dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)OCCCCCCCCCCCC)[C@H]32.

What is the InChIKey of dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

The InChIKey is QNDZQCJMZIPXTJ-MFOMCOOOSA-N. The full InChI is InChI=1S/C71H101N3O9/c1-4-7-9-11-13-15-17-19-21-30-45-72-69(77)82-59-43-44-65-63(51-59)67-61(42-29-32-47-76)57(38-28-31-46-75)50-62-64(73-81-54-55-35-24-23-25-36-55)52-66(71(83-65,68(62)67)80-48-6-3)74(53-58-40-34-39-56-37-26-27-41-60(56)58)70(78)79-49-33-22-20-18-16-14-12-10-8-5-2/h6,23-27,34-37,39-41,43-44,50-51,57,61,66-68,75-76H,3-5,7-22,28-33,38,42,45-49,52-54H2,1-2H3,(H,72,77)/t57-,61+,66-,67+,68+,71+/m0/s1.

What are the key properties of dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 1140.60 g/mol, XLogP of 17.24, 40 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 6633311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).