[(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

C35H46N2O6 — CID 53344271

IUPAC[(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
SMILESCC(/C=C/NC(=O)c1ccccc1)=C\[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/CCCC/C=C/C(=O)O1
InChIInChI=1S/C35H46N2O6/c1-26-16-10-8-14-20-31(43-35(36)41)30(38)19-13-6-4-5-7-15-21-33(39)42-32(25-26)28(3)24-27(2)22-23-37-34(40)29-17-11-9-12-18-29/h8-13,15-19,21-24,28,30-32,38H,4-7,14,20,25H2,1-3H3,(H2,36,41)(H,37,40)/b10-8+,19-13+,21-15+,23-22+,26-16+,27-24+/t28-,30+,31+,32-/m1/s1
InChIKeyJSXFSVUNCIBOHH-XMGYPQQHSA-N
MW590.76 g/mol
LogP6.61
Rot. Bonds6

About [(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

[(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 (PubChem CID 53344271) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID53344271
Molecular FormulaC35H46N2O6
Molecular Weight590.76 g/mol
Exact Mass590.34
IUPAC Name[(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
SMILESCC(/C=C/NC(=O)c1ccccc1)=C\[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/CCCC/C=C/C(=O)O1
InChIInChI=1S/C35H46N2O6/c1-26-16-10-8-14-20-31(43-35(36)41)30(38)19-13-6-4-5-7-15-21-33(39)42-32(25-26)28(3)24-27(2)22-23-37-34(40)29-17-11-9-12-18-29/h8-13,15-19,21-24,28,30-32,38H,4-7,14,20,25H2,1-3H3,(H2,36,41)(H,37,40)/b10-8+,19-13+,21-15+,23-22+,26-16+,27-24+/t28-,30+,31+,32-/m1/s1
InChIKeyJSXFSVUNCIBOHH-XMGYPQQHSA-N
XLogP6.61
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(/C=C/NC(=O)c1ccccc1)=C\[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/CCCC/C=C/C(=O)O1.
What is the InChIKey of [(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?
The InChIKey is JSXFSVUNCIBOHH-XMGYPQQHSA-N. The full InChI is InChI=1S/C35H46N2O6/c1-26-16-10-8-14-20-31(43-35(36)41)30(38)19-13-6-4-5-7-15-21-33(39)42-32(25-26)28(3)24-27(2)22-23-37-34(40)29-17-11-9-12-18-29/h8-13,15-19,21-24,28,30-32,38H,4-7,14,20,25H2,1-3H3,(H2,36,41)(H,37,40)/b10-8+,19-13+,21-15+,23-22+,26-16+,27-24+/t28-,30+,31+,32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 590.76 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 53344271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).