[(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate

C25H37NO4 — CID 53484166

IUPAC[(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate
SMILESC=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NCCCC
InChIInChI=1S/C25H37NO4/c1-6-7-15-26-25(28)30-22-14-12-18(3)16-23-21(20(5)24(27)29-23)13-11-17(2)9-8-10-19(22)4/h9,16,22-23H,4,6-8,10-15H2,1-3,5H3,(H,26,28)/b17-9+,18-16+/t22-,23-/m0/s1
InChIKeyNFTZGUMCDSVLSN-MZBRAGMFSA-N
MW415.57 g/mol
LogP5.93
Rot. Bonds4

About [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate

[(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate (PubChem CID 53484166) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate
PubChem CID53484166
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name[(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate
SMILESC=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NCCCC
InChIInChI=1S/C25H37NO4/c1-6-7-15-26-25(28)30-22-14-12-18(3)16-23-21(20(5)24(27)29-23)13-11-17(2)9-8-10-19(22)4/h9,16,22-23H,4,6-8,10-15H2,1-3,5H3,(H,26,28)/b17-9+,18-16+/t22-,23-/m0/s1
InChIKeyNFTZGUMCDSVLSN-MZBRAGMFSA-N
XLogP5.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate?
The IUPAC name of [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate (CID 53484166) is [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate.
What is the SMILES notation for [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate?
The canonical SMILES for [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate is C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NCCCC.
What is the InChIKey of [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate?
The InChIKey is NFTZGUMCDSVLSN-MZBRAGMFSA-N. The full InChI is InChI=1S/C25H37NO4/c1-6-7-15-26-25(28)30-22-14-12-18(3)16-23-21(20(5)24(27)29-23)13-11-17(2)9-8-10-19(22)4/h9,16,22-23H,4,6-8,10-15H2,1-3,5H3,(H,26,28)/b17-9+,18-16+/t22-,23-/m0/s1.
What are the key properties of [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate?
[(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate has a molecular weight of 415.57 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,11S,14E,15aS)-3,6,14-trimethyl-10-methylidene-2-oxo-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-11-yl] N-butylcarbamate is sourced from PubChem (CID 53484166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).