[2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate

C40H53NO7 — CID 91283251

IUPAC[2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)[C@@]12OC(C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=C/C(=N\OCc5ccc(C)cc5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C40H53NO7/c1-5-9-35(44)45-24-33(43)40-34(47-37(48-40)27-10-7-6-8-11-27)21-31-30-17-16-28-20-29(41-46-23-26-14-12-25(2)13-15-26)18-19-38(28,3)36(30)32(42)22-39(31,40)4/h12-15,18-20,27,30-32,34,36-37,42H,5-11,16-17,21-24H2,1-4H3/b41-29-/t30-,31-,32-,34+,36+,37?,38-,39-,40+/m0/s1
InChIKeyTVPJQUNKBJUFSD-UNFFHPHZSA-N
MW659.86 g/mol
LogP7.16
Rot. Bonds9

About [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate

[2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate (PubChem CID 91283251) has the molecular formula C40H53NO7 and a molecular weight of 659.86 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate
PubChem CID91283251
Molecular FormulaC40H53NO7
Molecular Weight659.86 g/mol
Exact Mass659.38
IUPAC Name[2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)[C@@]12OC(C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=C/C(=N\OCc5ccc(C)cc5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIInChI=1S/C40H53NO7/c1-5-9-35(44)45-24-33(43)40-34(47-37(48-40)27-10-7-6-8-11-27)21-31-30-17-16-28-20-29(41-46-23-26-14-12-25(2)13-15-26)18-19-38(28,3)36(30)32(42)22-39(31,40)4/h12-15,18-20,27,30-32,34,36-37,42H,5-11,16-17,21-24H2,1-4H3/b41-29-/t30-,31-,32-,34+,36+,37?,38-,39-,40+/m0/s1
InChIKeyTVPJQUNKBJUFSD-UNFFHPHZSA-N
XLogP7.16
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate?
The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate (CID 91283251) is [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)[C@@]12OC(C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=C/C(=N\OCc5ccc(C)cc5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.
What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate?
The InChIKey is TVPJQUNKBJUFSD-UNFFHPHZSA-N. The full InChI is InChI=1S/C40H53NO7/c1-5-9-35(44)45-24-33(43)40-34(47-37(48-40)27-10-7-6-8-11-27)21-31-30-17-16-28-20-29(41-46-23-26-14-12-25(2)13-15-26)18-19-38(28,3)36(30)32(42)22-39(31,40)4/h12-15,18-20,27,30-32,34,36-37,42H,5-11,16-17,21-24H2,1-4H3/b41-29-/t30-,31-,32-,34+,36+,37?,38-,39-,40+/m0/s1.
What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate?
[2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate has a molecular weight of 659.86 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,8S,9S,11S,12S,13R,16Z)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-[(4-methylphenyl)methoxyimino]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate is sourced from PubChem (CID 91283251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).