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

C30H41NO6 — CID 137028520

IUPACmethyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate
SMILESC/C=C/C/C=C(/C)CCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O
InChIInChI=1S/C30H41NO6/c1-7-8-9-13-21(2)14-12-15-22(3)17-18-24(5)28(33)27-25(32)20-26(37-29(27)34)23(4)16-10-11-19-31-30(35)36-6/h7-8,11,13,17-20,23,32H,9-10,12,14-16H2,1-6H3,(H,31,35)/b8-7+,19-11+,21-13-,22-17+,24-18+/t23-/m1/s1
InChIKeyXBYLKVPPVUSZLM-CLZMAYNNSA-N
MW511.66 g/mol
LogP7.26
Rot. Bonds14

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

methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate (PubChem CID 137028520) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate
PubChem CID137028520
Molecular FormulaC30H41NO6
Molecular Weight511.66 g/mol
Exact Mass511.29
IUPAC Namemethyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate
SMILESC/C=C/C/C=C(/C)CCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O
InChIInChI=1S/C30H41NO6/c1-7-8-9-13-21(2)14-12-15-22(3)17-18-24(5)28(33)27-25(32)20-26(37-29(27)34)23(4)16-10-11-19-31-30(35)36-6/h7-8,11,13,17-20,23,32H,9-10,12,14-16H2,1-6H3,(H,31,35)/b8-7+,19-11+,21-13-,22-17+,24-18+/t23-/m1/s1
InChIKeyXBYLKVPPVUSZLM-CLZMAYNNSA-N
XLogP7.26
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate?
The IUPAC name of methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate (CID 137028520) is methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate.
What is the SMILES notation for methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate?
The canonical SMILES for methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate is C/C=C/C/C=C(/C)CCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O.
What is the InChIKey of methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate?
The InChIKey is XBYLKVPPVUSZLM-CLZMAYNNSA-N. The full InChI is InChI=1S/C30H41NO6/c1-7-8-9-13-21(2)14-12-15-22(3)17-18-24(5)28(33)27-25(32)20-26(37-29(27)34)23(4)16-10-11-19-31-30(35)36-6/h7-8,11,13,17-20,23,32H,9-10,12,14-16H2,1-6H3,(H,31,35)/b8-7+,19-11+,21-13-,22-17+,24-18+/t23-/m1/s1.
What are the key properties of methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate?
methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 7.26, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,5R)-5-[4-hydroxy-6-oxo-5-[(2E,4E,9Z,12E)-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]pyran-2-yl]hex-1-enyl]carbamate is sourced from PubChem (CID 137028520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).