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

C31H43NO7 — CID 136795445

IUPACmethyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
SMILESCC/C=C/C/C=C(/C)[C@H](O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O
InChIInChI=1S/C31H43NO7/c1-7-8-9-10-13-22(3)25(33)18-16-21(2)15-17-24(5)29(35)28-26(34)20-27(39-30(28)36)23(4)14-11-12-19-32-31(37)38-6/h8-9,12-13,15,17,19-20,23,25,33-34H,7,10-11,14,16,18H2,1-6H3,(H,32,37)/b9-8+,19-12+,21-15+,22-13-,24-17+/t23-,25-/m1/s1
InChIKeyXWTHWSMCSBXZRJ-ZCMQOGSASA-N
MW541.69 g/mol
LogP6.62
Rot. Bonds15

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

methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate (PubChem CID 136795445) has the molecular formula C31H43NO7 and a molecular weight of 541.69 g/mol. Its IUPAC name is methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
PubChem CID136795445
Molecular FormulaC31H43NO7
Molecular Weight541.69 g/mol
Exact Mass541.30
IUPAC Namemethyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
SMILESCC/C=C/C/C=C(/C)[C@H](O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O
InChIInChI=1S/C31H43NO7/c1-7-8-9-10-13-22(3)25(33)18-16-21(2)15-17-24(5)29(35)28-26(34)20-27(39-30(28)36)23(4)14-11-12-19-32-31(37)38-6/h8-9,12-13,15,17,19-20,23,25,33-34H,7,10-11,14,16,18H2,1-6H3,(H,32,37)/b9-8+,19-12+,21-15+,22-13-,24-17+/t23-,25-/m1/s1
InChIKeyXWTHWSMCSBXZRJ-ZCMQOGSASA-N
XLogP6.62
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.62
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,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-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-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate?
The IUPAC name of methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate (CID 136795445) is methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate.
What is the SMILES notation for methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate?
The canonical SMILES for methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate is CC/C=C/C/C=C(/C)[C@H](O)CC/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-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate?
The InChIKey is XWTHWSMCSBXZRJ-ZCMQOGSASA-N. The full InChI is InChI=1S/C31H43NO7/c1-7-8-9-10-13-22(3)25(33)18-16-21(2)15-17-24(5)29(35)28-26(34)20-27(39-30(28)36)23(4)14-11-12-19-32-31(37)38-6/h8-9,12-13,15,17,19-20,23,25,33-34H,7,10-11,14,16,18H2,1-6H3,(H,32,37)/b9-8+,19-12+,21-15+,22-13-,24-17+/t23-,25-/m1/s1.
What are the key properties of methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate?
methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate has a molecular weight of 541.69 g/mol, XLogP of 6.62, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,5R)-5-[4-hydroxy-5-[(2E,4E,8R,9Z,12E)-8-hydroxy-2,5,9-trimethylpentadeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate is sourced from PubChem (CID 136795445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).