[(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

C27H39NO7 — CID 162953206

IUPAC[(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
SMILESC/C(C=O)=C\[C@@H](C)[C@H]1C/C(C)=C/C=C\CC[C@H](OC(N)=O)[C@@H](O)/C=C\[C@@H](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+/t21-,22+,23+,24+,25-/m1/s1
InChIKeyXKGDMUIDORFBTK-KPWBNNEJSA-N
MW489.61 g/mol
LogP3.83
Rot. Bonds4

About [(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

[(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 (PubChem CID 162953206) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162953206
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Name[(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
SMILESC/C(C=O)=C\[C@@H](C)[C@H]1C/C(C)=C/C=C\CC[C@H](OC(N)=O)[C@@H](O)/C=C\[C@@H](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+/t21-,22+,23+,24+,25-/m1/s1
InChIKeyXKGDMUIDORFBTK-KPWBNNEJSA-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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C(C=O)=C\[C@@H](C)[C@H]1C/C(C)=C/C=C\CC[C@H](OC(N)=O)[C@@H](O)/C=C\[C@@H](O)CCC/C=C\C(=O)O1.
What is the InChIKey of [(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?
The InChIKey is XKGDMUIDORFBTK-KPWBNNEJSA-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+/t21-,22+,23+,24+,25-/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 162953206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).