[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C31H49ClN2O7 — CID 74539155

IUPAC[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCCCNC(=O)C[C@@H]1C[C@@](O)(CCl)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
InChIInChI=1S/C31H49ClN2O7/c1-7-14-33-30(37)16-26-18-31(38,19-32)17-25(41-26)11-8-20(2)9-12-28-21(3)15-27(23(5)40-28)34-29(36)13-10-22(4)39-24(6)35/h8-11,13,21-23,25-28,38H,7,12,14-19H2,1-6H3,(H,33,37)(H,34,36)/b11-8+,13-10-,20-9+/t21-,22-,23+,25+,26+,27+,28-,31+/m0/s1
InChIKeyMRKLJXFKGKODSF-ARYAKTNUSA-N
MW597.19 g/mol
LogP4.12
Rot. Bonds13

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 74539155) has the molecular formula C31H49ClN2O7 and a molecular weight of 597.19 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID74539155
Molecular FormulaC31H49ClN2O7
Molecular Weight597.19 g/mol
Exact Mass596.32
IUPAC Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCCCNC(=O)C[C@@H]1C[C@@](O)(CCl)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
InChIInChI=1S/C31H49ClN2O7/c1-7-14-33-30(37)16-26-18-31(38,19-32)17-25(41-26)11-8-20(2)9-12-28-21(3)15-27(23(5)40-28)34-29(36)13-10-22(4)39-24(6)35/h8-11,13,21-23,25-28,38H,7,12,14-19H2,1-6H3,(H,33,37)(H,34,36)/b11-8+,13-10-,20-9+/t21-,22-,23+,25+,26+,27+,28-,31+/m0/s1
InChIKeyMRKLJXFKGKODSF-ARYAKTNUSA-N
XLogP4.12
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.19
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 74539155) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CCCNC(=O)C[C@@H]1C[C@@](O)(CCl)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is MRKLJXFKGKODSF-ARYAKTNUSA-N. The full InChI is InChI=1S/C31H49ClN2O7/c1-7-14-33-30(37)16-26-18-31(38,19-32)17-25(41-26)11-8-20(2)9-12-28-21(3)15-27(23(5)40-28)34-29(36)13-10-22(4)39-24(6)35/h8-11,13,21-23,25-28,38H,7,12,14-19H2,1-6H3,(H,33,37)(H,34,36)/b11-8+,13-10-,20-9+/t21-,22-,23+,25+,26+,27+,28-,31+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-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 597.19 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2S,4S,6S)-4-(chloromethyl)-4-hydroxy-6-[2-oxo-2-(propylamino)ethyl]oxan-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 74539155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).