Molecules/[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-3,4-dihydroxy-6-methoxy-6-methyl-4-(sulfanylmethyl)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-[(2R,3R,4S,6S)-3,4-dihydroxy-6-methoxy-6-methyl-4-(sulfanylmethyl)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-[(2R,3R,4S,6S)-3,4-dihydroxy-6-methoxy-6-methyl-4-(sulfanylmethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
Molecular Identity
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-3,4-dihydroxy-6-methoxy-6-methyl-4-(sulfanylmethyl)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-[(2R,3R,4S,6S)-3,4-dihydroxy-6-methoxy-6-methyl-4-(sulfanylmethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID: 156024939
2D Structure
Properties
C28H45NO8S
Molecular Formula
555.70
Molecular Weight
g/mol
555.2866
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
125
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
9
H-Bond Acceptors
907
Complexity
SMILES
Canonical SMILES
SMILES: CC1CC(C(OC1CC=C(C)C=CC2C(C(CC(O2)(C)OC)(CS)O)O)C)NC(=O)C=CC(C)OC(=O)CIsomeric SMILES
SMILES: C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@](C[C@@](O2)(C)OC)(CS)O)O)C)NC(=O)/C=C\[C@H](C)OC(=O)CSynonyms(1)
SJT
Data from PubChem (NCBI)
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Molecular Structure
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-3,4-dihydroxy-6-methoxy-6-methyl-4-(sulfanylmethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
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Drug Network
Trials and conditions connected to [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-3,4-dihydroxy-6-methoxy-6-methyl-4-(sulfanylmethyl)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
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