[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C26H39NO8 — CID 89003183

IUPAC[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1CC[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C26H39NO8/c1-16(7-12-22-24(30)26(15-32-26)14-25(5,31)35-22)6-9-20-10-11-21(18(3)34-20)27-23(29)13-8-17(2)33-19(4)28/h6-8,12-13,17-18,20-22,24,30-31H,9-11,14-15H2,1-5H3,(H,27,29)/b12-7+,13-8-,16-6+/t17-,18+,20-,21+,22+,24+,25-,26+/m0/s1
InChIKeyYXTSUYPDLLDMMR-RPVXOJGGSA-N
MW493.60 g/mol
LogP2.07
Rot. Bonds8

About [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 89003183) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID89003183
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1CC[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C26H39NO8/c1-16(7-12-22-24(30)26(15-32-26)14-25(5,31)35-22)6-9-20-10-11-21(18(3)34-20)27-23(29)13-8-17(2)33-19(4)28/h6-8,12-13,17-18,20-22,24,30-31H,9-11,14-15H2,1-5H3,(H,27,29)/b12-7+,13-8-,16-6+/t17-,18+,20-,21+,22+,24+,25-,26+/m0/s1
InChIKeyYXTSUYPDLLDMMR-RPVXOJGGSA-N
XLogP2.07
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate with MolForge

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Related Compounds

[(Z,2R)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 11663448
[(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 91014257
[(E,2S)-5-[[(2R,3S,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 138107119
[(Z,2R)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 10874852
[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 89003186
[(Z,2S)-5-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 141469968
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,4S)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 139322424
[(Z,2S)-5-[[(2R,3R,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 147127624
[5-[[6-[5-(3,6-dihydroxy-4,4,6-trimethyloxan-2-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 123539846
[(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 51350061
[(Z)-5-[[(3S,6S)-6-[(2E,4E)-5-[(2R,4R,6S)-3,6-dihydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 144849141
(Z)-N-[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]-4-methylpent-2-enamide
CID 58223669

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 89003183) is [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1CC[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is YXTSUYPDLLDMMR-RPVXOJGGSA-N. The full InChI is InChI=1S/C26H39NO8/c1-16(7-12-22-24(30)26(15-32-26)14-25(5,31)35-22)6-9-20-10-11-21(18(3)34-20)27-23(29)13-8-17(2)33-19(4)28/h6-8,12-13,17-18,20-22,24,30-31H,9-11,14-15H2,1-5H3,(H,27,29)/b12-7+,13-8-,16-6+/t17-,18+,20-,21+,22+,24+,25-,26+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 493.60 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,6R)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 89003183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).