4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

C54H77NO6S — CID 6628286

IUPAC4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
SMILESC=CCO[C@@]12Oc3ccc(Oc4ccc5ccccc5c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCCCCCCCCCCCCCCCC)[C@H]32
InChIInChI=1S/C54H77NO6S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-24-36-62-51-40-49(55-58-3)47-38-43(27-20-22-33-56)46(28-21-23-34-57)52-48-39-45(60-44-30-29-41-25-18-19-26-42(41)37-44)31-32-50(48)61-54(51,53(47)52)59-35-5-2/h5,18-19,25-26,29-32,37-39,43,46,51-53,56-57H,2,4,6-17,20-24,27-28,33-36,40H2,1,3H3/t43-,46+,51-,52+,53+,54+/m0/s1
InChIKeyOFOLLMFLYLKGGV-CUANNVBTSA-N
MW868.28 g/mol
LogP14.11
Rot. Bonds30

About 4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 6628286) has the molecular formula C54H77NO6S and a molecular weight of 868.28 g/mol. Its IUPAC name is 4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
PubChem CID6628286
Molecular FormulaC54H77NO6S
Molecular Weight868.28 g/mol
Exact Mass867.55
IUPAC Name4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
SMILESC=CCO[C@@]12Oc3ccc(Oc4ccc5ccccc5c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCCCCCCCCCCCCCCCC)[C@H]32
InChIInChI=1S/C54H77NO6S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-24-36-62-51-40-49(55-58-3)47-38-43(27-20-22-33-56)46(28-21-23-34-57)52-48-39-45(60-44-30-29-41-25-18-19-26-42(41)37-44)31-32-50(48)61-54(51,53(47)52)59-35-5-2/h5,18-19,25-26,29-32,37-39,43,46,51-53,56-57H,2,4,6-17,20-24,27-28,33-36,40H2,1,3H3/t43-,46+,51-,52+,53+,54+/m0/s1
InChIKeyOFOLLMFLYLKGGV-CUANNVBTSA-N
XLogP14.11
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.28
LogP ≤ 514.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?
The IUPAC name of 4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 6628286) is 4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol.
What is the SMILES notation for 4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?
The canonical SMILES for 4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol is C=CCO[C@@]12Oc3ccc(Oc4ccc5ccccc5c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1SCCCCCCCCCCCCCCCC)[C@H]32.
What is the InChIKey of 4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?
The InChIKey is OFOLLMFLYLKGGV-CUANNVBTSA-N. The full InChI is InChI=1S/C54H77NO6S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-24-36-62-51-40-49(55-58-3)47-38-43(27-20-22-33-56)46(28-21-23-34-57)52-48-39-45(60-44-30-29-41-25-18-19-26-42(41)37-44)31-32-50(48)61-54(51,53(47)52)59-35-5-2/h5,18-19,25-26,29-32,37-39,43,46,51-53,56-57H,2,4,6-17,20-24,27-28,33-36,40H2,1,3H3/t43-,46+,51-,52+,53+,54+/m0/s1.
What are the key properties of 4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?
4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol has a molecular weight of 868.28 g/mol, XLogP of 14.11, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9S,10S,15R,16R,17S)-10-hexadecylsulfanyl-16-(4-hydroxybutyl)-12-methoxyimino-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol is sourced from PubChem (CID 6628286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).