[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate

C64H82N4O9 — CID 6634836

About [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate

[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate (PubChem CID 6634836) has the molecular formula C64H82N4O9 and a molecular weight of 1051.38 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate
• PubChem CID: 6634836
• Molecular Formula: C64H82N4O9
• Molecular Weight: 1051.38 g/mol
• Exact Mass: 1050.61
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C64H82N4O9/c1-3-5-6-7-8-9-10-11-12-18-36-66-63(72)75-51-34-35-57-55(42-51)60-53(28-16-20-38-70)49(24-15-19-37-69)41-54-56(67-77-59-29-17-21-40-73-59)43-58(64(76-57,61(54)60)74-39-4-2)68(62(71)48-32-30-46(44-65)31-33-48)45-50-26-22-25-47-23-13-14-27-52(47)50/h4,13-14,22-23,25-27,30-35,41-42,49,53,58-61,69-70H,2-3,5-12,15-21,24,28-29,36-40,43,45H2,1H3,(H,66,72)/t49-,53+,58-,59?,60+,61+,64+/m0/s1
• InChIKey: WXHJUFMHQANRPG-MFXPVOCTSA-N
• XLogP: 13.22
• TPSA: 172.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.38
LogP ≤ 5	13.22
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 [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate (CID 6634836) is [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)c1ccc(C#N)cc1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate?

The InChIKey is WXHJUFMHQANRPG-MFXPVOCTSA-N. The full InChI is InChI=1S/C64H82N4O9/c1-3-5-6-7-8-9-10-11-12-18-36-66-63(72)75-51-34-35-57-55(42-51)60-53(28-16-20-38-70)49(24-15-19-37-69)41-54-56(67-77-59-29-17-21-40-73-59)43-58(64(76-57,61(54)60)74-39-4-2)68(62(71)48-32-30-46(44-65)31-33-48)45-50-26-22-25-47-23-13-14-27-52(47)50/h4,13-14,22-23,25-27,30-35,41-42,49,53,58-61,69-70H,2-3,5-12,15-21,24,28-29,36-40,43,45H2,1H3,(H,66,72)/t49-,53+,58-,59?,60+,61+,64+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate?

[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate has a molecular weight of 1051.38 g/mol, XLogP of 13.22, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-(naphthalen-1-ylmethyl)amino]-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-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 6634836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).