[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate

C51H62N6O8 — CID 138668814

IUPAC[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](OC(=O)NC(=O)n3ccnc3)CC2(C)C)C(C)(C)C[C@H](OC(=O)CNC(=O)N2C=CNC2)C1=O
InChIInChI=1S/C51H62N6O8/c1-34(17-13-19-36(3)21-23-40-38(5)45(59)42(29-50(40,7)8)64-44(58)31-54-47(61)56-27-25-52-32-56)15-11-12-16-35(2)18-14-20-37(4)22-24-41-39(6)46(60)43(30-51(41,9)10)65-49(63)55-48(62)57-28-26-53-33-57/h11-28,33,42-43,52H,29-32H2,1-10H3,(H,54,61)(H,55,62,63)/b12-11+,17-13+,18-14+,23-21+,24-22+,34-15+,35-16+,36-19+,37-20+/t42-,43-/m0/s1
InChIKeyXASIJDPFZARXHV-JGIGWRQNSA-N
MW887.09 g/mol
LogP9.10
Rot. Bonds14

About [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate

[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate (PubChem CID 138668814) has the molecular formula C51H62N6O8 and a molecular weight of 887.09 g/mol. Its IUPAC name is [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate.

Molecular Properties

Compound Name[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate
PubChem CID138668814
Molecular FormulaC51H62N6O8
Molecular Weight887.09 g/mol
Exact Mass886.46
IUPAC Name[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](OC(=O)NC(=O)n3ccnc3)CC2(C)C)C(C)(C)C[C@H](OC(=O)CNC(=O)N2C=CNC2)C1=O
InChIInChI=1S/C51H62N6O8/c1-34(17-13-19-36(3)21-23-40-38(5)45(59)42(29-50(40,7)8)64-44(58)31-54-47(61)56-27-25-52-32-56)15-11-12-16-35(2)18-14-20-37(4)22-24-41-39(6)46(60)43(30-51(41,9)10)65-49(63)55-48(62)57-28-26-53-33-57/h11-28,33,42-43,52H,29-32H2,1-10H3,(H,54,61)(H,55,62,63)/b12-11+,17-13+,18-14+,23-21+,24-22+,34-15+,35-16+,36-19+,37-20+/t42-,43-/m0/s1
InChIKeyXASIJDPFZARXHV-JGIGWRQNSA-N
XLogP9.10
TPSA178.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.09
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate?
The IUPAC name of [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate (CID 138668814) is [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate.
What is the SMILES notation for [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate?
The canonical SMILES for [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](OC(=O)NC(=O)n3ccnc3)CC2(C)C)C(C)(C)C[C@H](OC(=O)CNC(=O)N2C=CNC2)C1=O.
What is the InChIKey of [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate?
The InChIKey is XASIJDPFZARXHV-JGIGWRQNSA-N. The full InChI is InChI=1S/C51H62N6O8/c1-34(17-13-19-36(3)21-23-40-38(5)45(59)42(29-50(40,7)8)64-44(58)31-54-47(61)56-27-25-52-32-56)15-11-12-16-35(2)18-14-20-37(4)22-24-41-39(6)46(60)43(30-51(41,9)10)65-49(63)55-48(62)57-28-26-53-33-57/h11-28,33,42-43,52H,29-32H2,1-10H3,(H,54,61)(H,55,62,63)/b12-11+,17-13+,18-14+,23-21+,24-22+,34-15+,35-16+,36-19+,37-20+/t42-,43-/m0/s1.
What are the key properties of [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate?
[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate has a molecular weight of 887.09 g/mol, XLogP of 9.10, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(imidazole-1-carbonylcarbamoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-(1,2-dihydroimidazole-3-carbonylamino)acetate is sourced from PubChem (CID 138668814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).