2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid

C28H41NO8 — CID 74539147

IUPAC2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-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]2CC3(CO3)C[C@@H](CC(=O)O)O2)O[C@@H]1C
InChIInChI=1S/C28H41NO8/c1-17(6-9-22-14-28(16-34-28)15-23(37-22)13-27(32)33)7-10-25-18(2)12-24(20(4)36-25)29-26(31)11-8-19(3)35-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)(H,32,33)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28?/m0/s1
InChIKeyQPCQVHMOLDTVHX-DPDJTBQWSA-N
MW519.64 g/mol
LogP3.48
Rot. Bonds10

About 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid

2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid (PubChem CID 74539147) has the molecular formula C28H41NO8 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid
PubChem CID74539147
Molecular FormulaC28H41NO8
Molecular Weight519.64 g/mol
Exact Mass519.28
IUPAC Name2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-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]2CC3(CO3)C[C@@H](CC(=O)O)O2)O[C@@H]1C
InChIInChI=1S/C28H41NO8/c1-17(6-9-22-14-28(16-34-28)15-23(37-22)13-27(32)33)7-10-25-18(2)12-24(20(4)36-25)29-26(31)11-8-19(3)35-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)(H,32,33)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28?/m0/s1
InChIKeyQPCQVHMOLDTVHX-DPDJTBQWSA-N
XLogP3.48
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

FR901464
CID 10553647
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[2-oxo-2-(propylamino)ethyl]-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 90119849
Spliceostatin F
CID 90136700
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
Spliceostatin A
CID 10673568
Meayamycin
CID 16111971
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-4-hydroxy-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 153313489
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?
The IUPAC name of 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid (CID 74539147) is 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid.
What is the SMILES notation for 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?
The canonical SMILES for 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-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]2CC3(CO3)C[C@@H](CC(=O)O)O2)O[C@@H]1C.
What is the InChIKey of 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?
The InChIKey is QPCQVHMOLDTVHX-DPDJTBQWSA-N. The full InChI is InChI=1S/C28H41NO8/c1-17(6-9-22-14-28(16-34-28)15-23(37-22)13-27(32)33)7-10-25-18(2)12-24(20(4)36-25)29-26(31)11-8-19(3)35-21(5)30/h6-9,11,18-20,22-25H,10,12-16H2,1-5H3,(H,29,31)(H,32,33)/b9-6+,11-8-,17-7+/t18-,19-,20+,22+,23+,24+,25-,28?/m0/s1.
What are the key properties of 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid?
2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid has a molecular weight of 519.64 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]acetic acid is sourced from PubChem (CID 74539147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).