methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate

C30H41NO7 — CID 136640818

IUPACmethyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
SMILESC/C=C/C/C=C(/C)C(O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O
InChIInChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12-,23-16+
InChIKeyFPBHSTHTCPCNBS-XGPZOFPVSA-N
MW527.66 g/mol
LogP6.23
Rot. Bonds14

About methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate

methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate (PubChem CID 136640818) has the molecular formula C30H41NO7 and a molecular weight of 527.66 g/mol. Its IUPAC name is methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
PubChem CID136640818
Molecular FormulaC30H41NO7
Molecular Weight527.66 g/mol
Exact Mass527.29
IUPAC Namemethyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
SMILESC/C=C/C/C=C(/C)C(O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O
InChIInChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12-,23-16+
InChIKeyFPBHSTHTCPCNBS-XGPZOFPVSA-N
XLogP6.23
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate?
The IUPAC name of methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate (CID 136640818) is methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate.
What is the SMILES notation for methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate?
The canonical SMILES for methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate is C/C=C/C/C=C(/C)C(O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O.
What is the InChIKey of methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate?
The InChIKey is FPBHSTHTCPCNBS-XGPZOFPVSA-N. The full InChI is InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12-,23-16+.
What are the key properties of methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate?
methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate has a molecular weight of 527.66 g/mol, XLogP of 6.23, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9Z,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate is sourced from PubChem (CID 136640818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).