[(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C36H51N3O9 — CID 134550268

IUPAC[(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCOC1(C)C[C@@H](CC(=O)Nc2ccc(C(N)=O)cc2)O[C@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)C(NC(=O)/C=C\C(C)OC(C)=O)CC2C)[C@H]1O
InChIInChI=1S/C36H51N3O9/c1-21(8-15-30-22(2)18-29(24(4)47-30)39-32(41)17-10-23(3)46-25(5)40)9-16-31-34(43)36(6,45-7)20-28(48-31)19-33(42)38-27-13-11-26(12-14-27)35(37)44/h8-14,16-17,22-24,28-31,34,43H,15,18-20H2,1-7H3,(H2,37,44)(H,38,42)(H,39,41)/b16-9+,17-10-,21-8+/t22?,23?,24-,28-,29?,30+,31-,34-,36?/m1/s1
InChIKeyZJILSSFFCRODKN-ZSCQNYSUSA-N
MW669.82 g/mol
LogP3.74
Rot. Bonds13

About [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 134550268) has the molecular formula C36H51N3O9 and a molecular weight of 669.82 g/mol. Its IUPAC name is [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID134550268
Molecular FormulaC36H51N3O9
Molecular Weight669.82 g/mol
Exact Mass669.36
IUPAC Name[(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCOC1(C)C[C@@H](CC(=O)Nc2ccc(C(N)=O)cc2)O[C@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)C(NC(=O)/C=C\C(C)OC(C)=O)CC2C)[C@H]1O
InChIInChI=1S/C36H51N3O9/c1-21(8-15-30-22(2)18-29(24(4)47-30)39-32(41)17-10-23(3)46-25(5)40)9-16-31-34(43)36(6,45-7)20-28(48-31)19-33(42)38-27-13-11-26(12-14-27)35(37)44/h8-14,16-17,22-24,28-31,34,43H,15,18-20H2,1-7H3,(H2,37,44)(H,38,42)(H,39,41)/b16-9+,17-10-,21-8+/t22?,23?,24-,28-,29?,30+,31-,34-,36?/m1/s1
InChIKeyZJILSSFFCRODKN-ZSCQNYSUSA-N
XLogP3.74
TPSA175.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.82
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 134550268) is [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is COC1(C)C[C@@H](CC(=O)Nc2ccc(C(N)=O)cc2)O[C@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)C(NC(=O)/C=C\C(C)OC(C)=O)CC2C)[C@H]1O.
What is the InChIKey of [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is ZJILSSFFCRODKN-ZSCQNYSUSA-N. The full InChI is InChI=1S/C36H51N3O9/c1-21(8-15-30-22(2)18-29(24(4)47-30)39-32(41)17-10-23(3)46-25(5)40)9-16-31-34(43)36(6,45-7)20-28(48-31)19-33(42)38-27-13-11-26(12-14-27)35(37)44/h8-14,16-17,22-24,28-31,34,43H,15,18-20H2,1-7H3,(H2,37,44)(H,38,42)(H,39,41)/b16-9+,17-10-,21-8+/t22?,23?,24-,28-,29?,30+,31-,34-,36?/m1/s1.
What are the key properties of [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 669.82 g/mol, XLogP of 3.74, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-[[(2R,6S)-6-[(2E,4E)-5-[(2R,3R,6S)-6-[2-(4-carbamoylanilino)-2-oxoethyl]-3-hydroxy-4-methoxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 134550268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).