2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid

C28H42ClNO8 — CID 90136700

IUPAC2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@](O)(CCl)C[C@@H](CC(=O)O)O2)O[C@@H]1C
InChIInChI=1S/C28H42ClNO8/c1-17(6-9-22-14-28(35,16-29)15-23(38-22)13-27(33)34)7-10-25-18(2)12-24(20(4)37-25)30-26(32)11-8-19(3)36-21(5)31/h6-9,11,18-20,22-25,35H,10,12-16H2,1-5H3,(H,30,32)(H,33,34)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28+/m0/s1
InChIKeyNEWBYXGSZKUMLD-LYSKETOYSA-N
MW556.10 g/mol
LogP3.68
Rot. Bonds11

About 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid

2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid (PubChem CID 90136700) has the molecular formula C28H42ClNO8 and a molecular weight of 556.10 g/mol. Its IUPAC name is 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid
PubChem CID90136700
Molecular FormulaC28H42ClNO8
Molecular Weight556.10 g/mol
Exact Mass555.26
IUPAC Name2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@](O)(CCl)C[C@@H](CC(=O)O)O2)O[C@@H]1C
InChIInChI=1S/C28H42ClNO8/c1-17(6-9-22-14-28(35,16-29)15-23(38-22)13-27(33)34)7-10-25-18(2)12-24(20(4)37-25)30-26(32)11-8-19(3)36-21(5)31/h6-9,11,18-20,22-25,35H,10,12-16H2,1-5H3,(H,30,32)(H,33,34)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28+/m0/s1
InChIKeyNEWBYXGSZKUMLD-LYSKETOYSA-N
XLogP3.68
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.10
LogP ≤ 53.68
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 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate
CID 90136716
Thailanstatin A
CID 71665768
methyl 2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(2-methylpropanoylamino)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate
CID 168294589
Thailanstatin B
CID 71665769
Thailanstatin C
CID 71665770
Spliceostatin B
CID 72696702
Thailanstatin D
CID 90123548
tert-butyl 2-[(2S,4S,5R,6R)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl]acetate
CID 168278588
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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] 2-methylpropanoate
CID 168285371
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate
CID 168287662
tert-butyl 2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate
CID 168289038
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-cyclopropyloxy-2-oxoethyl)-4-hydroxy-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] 2-methylpropanoate
CID 168291759

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid (CID 90136700) is 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@@H]2C[C@](O)(CCl)C[C@@H](CC(=O)O)O2)O[C@@H]1C.
What is the InChIKey of 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid?
The InChIKey is NEWBYXGSZKUMLD-LYSKETOYSA-N. The full InChI is InChI=1S/C28H42ClNO8/c1-17(6-9-22-14-28(35,16-29)15-23(38-22)13-27(33)34)7-10-25-18(2)12-24(20(4)37-25)30-26(32)11-8-19(3)36-21(5)31/h6-9,11,18-20,22-25,35H,10,12-16H2,1-5H3,(H,30,32)(H,33,34)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28+/m0/s1.
What are the key properties of 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid?
2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid has a molecular weight of 556.10 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,6S)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid is sourced from PubChem (CID 90136700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).