[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

C30H42N2O8S2 — CID 163109866

IUPAC[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
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)C[C@@H]1OC[C@@H](C/C=C/[C@@H](C)[C@H](C)O)C(=O)[C@H]1O
InChIInChI=1S/C30H42N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,28,33,37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21-,23+,28+/m1/s1
InChIKeyIURONPLVHHJDFQ-ZEOIJQLMSA-N
MW622.81 g/mol
LogP4.67
Rot. Bonds16

About [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

[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 (PubChem CID 163109866) has the molecular formula C30H42N2O8S2 and a molecular weight of 622.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163109866
Molecular FormulaC30H42N2O8S2
Molecular Weight622.81 g/mol
Exact Mass622.24
IUPAC Name[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
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)C[C@@H]1OC[C@@H](C/C=C/[C@@H](C)[C@H](C)O)C(=O)[C@H]1O
InChIInChI=1S/C30H42N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,28,33,37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21-,23+,28+/m1/s1
InChIKeyIURONPLVHHJDFQ-ZEOIJQLMSA-N
XLogP4.67
TPSA155.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.81
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[(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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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-[(4-acetyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)amino]-8-oxooctyl] (E)-4-[4-acetyloxy-5-[(E)-5-acetyloxy-4-methylhex-2-enyl]-5-hydroxyoxan-2-yl]-3-methylbut-2-enoate
CID 10557014
methyl 9-[(E)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyloxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 173329101
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
(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
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,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 135391012
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
9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2R,3S)-3-sulfooxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 170454880
9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 87577345
9-[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]oxynon-4-enoic acid
CID 171148501

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)C[C@@H]1OC[C@@H](C/C=C/[C@@H](C)[C@H](C)O)C(=O)[C@H]1O.
What is the InChIKey of [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?
The InChIKey is IURONPLVHHJDFQ-ZEOIJQLMSA-N. The full InChI is InChI=1S/C30H42N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,28,33,37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21-,23+,28+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 622.81 g/mol, XLogP of 4.67, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163109866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).