[(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

C33H50N2O7 — CID 155236140

IUPAC[(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
SMILESC=C(C)CC(=O)NCC/C(C)=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/C33H50N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-17,21,26-30,36-37H,1,7,9-10,13-14,18-20,22H2,2-5H3,(H2,34,40)(H,35,38)/b8-6+,15-11+,17-16+,24-12+,25-21+
InChIKeyAIFCGGWPMHGRMB-BWSGVKNLSA-N
MW586.77 g/mol
LogP5.11
Rot. Bonds8

About [(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

[(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 (PubChem CID 155236140) has the molecular formula C33H50N2O7 and a molecular weight of 586.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155236140
Molecular FormulaC33H50N2O7
Molecular Weight586.77 g/mol
Exact Mass586.36
IUPAC Name[(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
SMILESC=C(C)CC(=O)NCC/C(C)=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/C33H50N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-17,21,26-30,36-37H,1,7,9-10,13-14,18-20,22H2,2-5H3,(H2,34,40)(H,35,38)/b8-6+,15-11+,17-16+,24-12+,25-21+
InChIKeyAIFCGGWPMHGRMB-BWSGVKNLSA-N
XLogP5.11
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)CC(=O)NCC/C(C)=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-6-(3-methylbut-3-enoylamino)hex-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?
The InChIKey is AIFCGGWPMHGRMB-BWSGVKNLSA-N. The full InChI is InChI=1S/C33H50N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-17,21,26-30,36-37H,1,7,9-10,13-14,18-20,22H2,2-5H3,(H2,34,40)(H,35,38)/b8-6+,15-11+,17-16+,24-12+,25-21+.
What are the key properties of [(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?
[(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 has a molecular weight of 586.77 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 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-6-(3-methylbut-3-enoylamino)hex-3-en-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate is sourced from PubChem (CID 155236140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).