(8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

C25H43NO8 — CID 56833782

IUPAC(8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILESC/C(=C\C(=O)OCCCCCCCC(N)=O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H43NO8/c1-16(18(3)27)10-9-11-19-15-34-25(24(32)23(19)31)22(30)17(2)14-21(29)33-13-8-6-4-5-7-12-20(26)28/h9-10,14,16,18-19,22-25,27,30-32H,4-8,11-13,15H2,1-3H3,(H2,26,28)/b10-9+,17-14+/t16-,18+,19+,22-,23-,24-,25+/m1/s1
InChIKeyQLVQYWPQINREAW-BCOZJEEWSA-N
MW485.62 g/mol
LogP1.36
Rot. Bonds15

About (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

(8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate (PubChem CID 56833782) has the molecular formula C25H43NO8 and a molecular weight of 485.62 g/mol. Its IUPAC name is (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate.

Molecular Properties

Compound Name(8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
PubChem CID56833782
Molecular FormulaC25H43NO8
Molecular Weight485.62 g/mol
Exact Mass485.30
IUPAC Name(8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILESC/C(=C\C(=O)OCCCCCCCC(N)=O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H43NO8/c1-16(18(3)27)10-9-11-19-15-34-25(24(32)23(19)31)22(30)17(2)14-21(29)33-13-8-6-4-5-7-12-20(26)28/h9-10,14,16,18-19,22-25,27,30-32H,4-8,11-13,15H2,1-3H3,(H2,26,28)/b10-9+,17-14+/t16-,18+,19+,22-,23-,24-,25+/m1/s1
InChIKeyQLVQYWPQINREAW-BCOZJEEWSA-N
XLogP1.36
TPSA159.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[8-oxo-8-[[(3S)-2-oxopiperidin-3-yl]amino]octyl] (E,4S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 163041703
9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 13292875
potassium 9-[(E)-4-[(3aS,4S,7S,7aR)-7-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 169442673
(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid
CID 13035162
[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methyl-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-2-enoate
CID 10395800
methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 73176991
chloro 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 145077837
9-[(E)-4-[(2S,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 130277704
9-[(E)-4-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2S,3R)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 129009896
9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxy-5-[[(2R,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 16760209
sodium 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 23686051
9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 135391012

Frequently Asked Questions

What is the IUPAC name of (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The IUPAC name of (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate (CID 56833782) is (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate.
What is the SMILES notation for (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The canonical SMILES for (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate is C/C(=C\C(=O)OCCCCCCCC(N)=O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The InChIKey is QLVQYWPQINREAW-BCOZJEEWSA-N. The full InChI is InChI=1S/C25H43NO8/c1-16(18(3)27)10-9-11-19-15-34-25(24(32)23(19)31)22(30)17(2)14-21(29)33-13-8-6-4-5-7-12-20(26)28/h9-10,14,16,18-19,22-25,27,30-32H,4-8,11-13,15H2,1-3H3,(H2,26,28)/b10-9+,17-14+/t16-,18+,19+,22-,23-,24-,25+/m1/s1.
What are the key properties of (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
(8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate has a molecular weight of 485.62 g/mol, XLogP of 1.36, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-8-oxooctyl) (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate is sourced from PubChem (CID 56833782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).