[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

C30H50N2O9 — CID 163041703

IUPAC[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
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)N[C@H]1CCCNC1=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/C30H50N2O9/c1-19(21(3)33)11-9-12-22-18-41-29(28(38)27(22)37)26(36)20(2)17-25(35)40-16-8-6-4-5-7-14-24(34)32-23-13-10-15-31-30(23)39/h9,11,17,19,21-23,26-29,33,36-38H,4-8,10,12-16,18H2,1-3H3,(H,31,39)(H,32,34)/b11-9+,20-17+/t19-,21+,22+,23+,26+,27-,28-,29+/m1/s1
InChIKeyBJKYLYDPTXLFIC-ARDOITALSA-N
MW582.74 g/mol
LogP1.27
Rot. Bonds16

About [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

[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 (PubChem CID 163041703) has the molecular formula C30H50N2O9 and a molecular weight of 582.74 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163041703
Molecular FormulaC30H50N2O9
Molecular Weight582.74 g/mol
Exact Mass582.35
IUPAC Name[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
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)N[C@H]1CCCNC1=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/C30H50N2O9/c1-19(21(3)33)11-9-12-22-18-41-29(28(38)27(22)37)26(36)20(2)17-25(35)40-16-8-6-4-5-7-14-24(34)32-23-13-10-15-31-30(23)39/h9,11,17,19,21-23,26-29,33,36-38H,4-8,10,12-16,18H2,1-3H3,(H,31,39)(H,32,34)/b11-9+,20-17+/t19-,21+,22+,23+,26+,27-,28-,29+/m1/s1
InChIKeyBJKYLYDPTXLFIC-ARDOITALSA-N
XLogP1.27
TPSA174.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-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 with MolForge

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Launch Full Analysis

Related Compounds

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
[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
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
6-oxo-6-[(2-oxopiperidin-3-yl)amino]hexanoic acid
CID 55033636
N-(2-oxopiperidin-3-yl)butanamide
CID 62054699
(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
6-amino-N-(2-oxoazepan-3-yl)hexanamide
CID 43704092
N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[(2S,3S,5R)-3-hydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate
CID 163109866
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
4-amino-3-methoxy-N-(2-oxopiperidin-3-yl)butanamide
CID 103155744
5-(2,5-dimethylphenoxy)-N-[(3S)-2-oxoazepan-3-yl]pentanamide
CID 95149403

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C/C(=C\C(=O)OCCCCCCCC(=O)N[C@H]1CCCNC1=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-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?
The InChIKey is BJKYLYDPTXLFIC-ARDOITALSA-N. The full InChI is InChI=1S/C30H50N2O9/c1-19(21(3)33)11-9-12-22-18-41-29(28(38)27(22)37)26(36)20(2)17-25(35)40-16-8-6-4-5-7-14-24(34)32-23-13-10-15-31-30(23)39/h9,11,17,19,21-23,26-29,33,36-38H,4-8,10,12-16,18H2,1-3H3,(H,31,39)(H,32,34)/b11-9+,20-17+/t19-,21+,22+,23+,26+,27-,28-,29+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 582.74 g/mol, XLogP of 1.27, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163041703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).