[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate

C27H39NO7 — CID 11191020

IUPAC[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
SMILESC/C(C=O)=C\C(C)C1C/C(C)=C/C=C/CCC(OC(N)=O)C(O)/C=C/C(O)CCC/C=C/C(=O)O1
InChIInChI=1S/C27H39NO7/c1-19-10-6-4-8-12-24(35-27(28)33)23(31)15-14-22(30)11-7-5-9-13-26(32)34-25(17-19)21(3)16-20(2)18-29/h4,6,9-10,13-16,18,21-25,30-31H,5,7-8,11-12,17H2,1-3H3,(H2,28,33)/b6-4+,13-9+,15-14+,19-10+,20-16+
InChIKeyXKGDMUIDORFBTK-JBLWTFTASA-N
MW489.61 g/mol
LogP3.83
Rot. Bonds4

About [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate

[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate (PubChem CID 11191020) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate.

Molecular Properties

Compound Name[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
PubChem CID11191020
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Name[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
SMILESC/C(C=O)=C\C(C)C1C/C(C)=C/C=C/CCC(OC(N)=O)C(O)/C=C/C(O)CCC/C=C/C(=O)O1
InChIInChI=1S/C27H39NO7/c1-19-10-6-4-8-12-24(35-27(28)33)23(31)15-14-22(30)11-7-5-9-13-26(32)34-25(17-19)21(3)16-20(2)18-29/h4,6,9-10,13-16,18,21-25,30-31H,5,7-8,11-12,17H2,1-3H3,(H2,28,33)/b6-4+,13-9+,15-14+,19-10+,20-16+
InChIKeyXKGDMUIDORFBTK-JBLWTFTASA-N
XLogP3.83
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate with MolForge

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Related Compounds

[(2R,4E,6Z,10S,11S,12Z,14S,18Z)-11,14-dihydroxy-4-methyl-2-[(E,2R)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
CID 162953206
[(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
CID 90955839
[(2R,4E,6E,10R,11R,12E,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] acetate;[(4E,6E,12E,18E)-2-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
CID 159776013
[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-6-(3-methylbut-3-enoylamino)hex-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
CID 155236140
[(2R,4E,6E,10S,11S,12E,18E)-11-hydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
CID 25009835
[(2R,4E,6E,10S,11S,12E,18E)-2-[(2R,3E,5E)-6-benzamido-4-methylhexa-3,5-dien-2-yl]-11-hydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
CID 53344271
[(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2S)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,18-trien-10-yl] carbamate
CID 91527624
[12,13-dihydroxy-4-methyl-2-[4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] carbamate
CID 72778856
[(2R,4E,6E,10R,11R,12E,14R,18E)-2-[(2R,3E,5E)-4,10-dimethyl-8-oxoundeca-3,5,9-trien-2-yl]-4,11-dimethyl-20-oxo-14-(2-trimethylsilylethoxymethoxy)-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
CID 159671853
[(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
CID 91138507
[(4E,6E,14E,18E)-12,13-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,14,18-tetraen-11-yl] acetate;[(3E,10E,15E,17E)-20-[(3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-9-hydroxy-18-methyl-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate;[(3E,10E,15E,17E)-9-hydroxy-18-methyl-20-[(3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-2-oxo-12-sulfooxy-1-oxacycloicosa-3,10,15,17-tetraen-8-yl] acetate
CID 158787755
[(2R,4E,6E,10R,11R,12E,14R)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbutanoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12-trien-10-yl] carbamate;[(2R,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(2S)-4-methyl-6-(3-methylbutanoylamino)hexan-2-yl]-20-oxo-oxacycloicos-10-yl] carbamate;[(2R,4E,6E,10R,11R,14R,18E)-11,14-dihydroxy-4-methyl-2-[(2S,3E,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,18-trien-10-yl] carbamate;[(2R,4E,10R,11R,14R)-11,14-dihydroxy-4-methyl-2-[(E,2S)-4-methyl-6-(3-methylbut-2-enoylamino)hex-3-en-2-yl]-20-oxo-1-oxacycloicos-4-en-10-yl] carbamate
CID 160613173

Frequently Asked Questions

What is the IUPAC name of [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
The IUPAC name of [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate (CID 11191020) is [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate.
What is the SMILES notation for [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
The canonical SMILES for [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate is C/C(C=O)=C\C(C)C1C/C(C)=C/C=C/CCC(OC(N)=O)C(O)/C=C/C(O)CCC/C=C/C(=O)O1.
What is the InChIKey of [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
The InChIKey is XKGDMUIDORFBTK-JBLWTFTASA-N. The full InChI is InChI=1S/C27H39NO7/c1-19-10-6-4-8-12-24(35-27(28)33)23(31)15-14-22(30)11-7-5-9-13-26(32)34-25(17-19)21(3)16-20(2)18-29/h4,6,9-10,13-16,18,21-25,30-31H,5,7-8,11-12,17H2,1-3H3,(H2,28,33)/b6-4+,13-9+,15-14+,19-10+,20-16+.
What are the key properties of [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
[(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate has a molecular weight of 489.61 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6E,12E,18E)-11,14-dihydroxy-4-methyl-2-[(E)-4-methyl-5-oxopent-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate is sourced from PubChem (CID 11191020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).