(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol

C36H48N2O6S — CID 6627117

IUPAC(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol
SMILESC=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1SCCc1ccncc1)[C@H]32
InChIInChI=1S/C36H48N2O6S/c1-3-20-42-36-33(45-21-15-25-13-16-37-17-14-25)24-31(38-43-4-2)29-22-26(9-5-7-18-39)28(10-6-8-19-40)34(35(29)36)30-23-27(41)11-12-32(30)44-36/h3,11-14,16-17,22-23,26,28,33-35,39-41H,1,4-10,15,18-21,24H2,2H3/t26-,28+,33-,34+,35+,36+/m0/s1
InChIKeyHZAZBQIWXLZCEU-DKUQRFRCSA-N
MW636.86 g/mol
LogP6.42
Rot. Bonds17

About (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol

(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol (PubChem CID 6627117) has the molecular formula C36H48N2O6S and a molecular weight of 636.86 g/mol. Its IUPAC name is (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol.

Molecular Properties

Compound Name(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol
PubChem CID6627117
Molecular FormulaC36H48N2O6S
Molecular Weight636.86 g/mol
Exact Mass636.32
IUPAC Name(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol
SMILESC=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1SCCc1ccncc1)[C@H]32
InChIInChI=1S/C36H48N2O6S/c1-3-20-42-36-33(45-21-15-25-13-16-37-17-14-25)24-31(38-43-4-2)29-22-26(9-5-7-18-39)28(10-6-8-19-40)34(35(29)36)30-23-27(41)11-12-32(30)44-36/h3,11-14,16-17,22-23,26,28,33-35,39-41H,1,4-10,15,18-21,24H2,2H3/t26-,28+,33-,34+,35+,36+/m0/s1
InChIKeyHZAZBQIWXLZCEU-DKUQRFRCSA-N
XLogP6.42
TPSA113.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol?
The IUPAC name of (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol (CID 6627117) is (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol.
What is the SMILES notation for (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol?
The canonical SMILES for (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol is C=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1SCCc1ccncc1)[C@H]32.
What is the InChIKey of (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol?
The InChIKey is HZAZBQIWXLZCEU-DKUQRFRCSA-N. The full InChI is InChI=1S/C36H48N2O6S/c1-3-20-42-36-33(45-21-15-25-13-16-37-17-14-25)24-31(38-43-4-2)29-22-26(9-5-7-18-39)28(10-6-8-19-40)34(35(29)36)30-23-27(41)11-12-32(30)44-36/h3,11-14,16-17,22-23,26,28,33-35,39-41H,1,4-10,15,18-21,24H2,2H3/t26-,28+,33-,34+,35+,36+/m0/s1.
What are the key properties of (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol?
(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol has a molecular weight of 636.86 g/mol, XLogP of 6.42, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol is sourced from PubChem (CID 6627117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).