[8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate

C30H46N2O9S2 — CID 156581396

IUPAC[8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)NC1C(=O)NC2=CSSC21)C[C@@H]1OC[C@](O)(C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)C1O
InChIInChI=1S/C30H46N2O9S2/c1-18(14-22-26(36)28(37)30(39,17-41-22)12-9-10-19(2)20(3)33)15-24(35)40-13-8-6-4-5-7-11-23(34)32-25-27-21(16-42-43-27)31-29(25)38/h9-10,15-16,19-20,22,25-28,33,36-37,39H,4-8,11-14,17H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,22+,25?,26?,27?,28+,30-/m1/s1
InChIKeyIFTPQXFKWORJMZ-ZPKFKSAASA-N
MW642.84 g/mol
LogP2.24
Rot. Bonds16

About [8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate

[8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate (PubChem CID 156581396) has the molecular formula C30H46N2O9S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is [8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate.

Molecular Properties

Compound Name[8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate
PubChem CID156581396
Molecular FormulaC30H46N2O9S2
Molecular Weight642.84 g/mol
Exact Mass642.26
IUPAC Name[8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)NC1C(=O)NC2=CSSC21)C[C@@H]1OC[C@](O)(C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)C1O
InChIInChI=1S/C30H46N2O9S2/c1-18(14-22-26(36)28(37)30(39,17-41-22)12-9-10-19(2)20(3)33)15-24(35)40-13-8-6-4-5-7-11-23(34)32-25-27-21(16-42-43-27)31-29(25)38/h9-10,15-16,19-20,22,25-28,33,36-37,39H,4-8,11-14,17H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,22+,25?,26?,27?,28+,30-/m1/s1
InChIKeyIFTPQXFKWORJMZ-ZPKFKSAASA-N
XLogP2.24
TPSA174.65 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate?
The IUPAC name of [8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate (CID 156581396) is [8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate.
What is the SMILES notation for [8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate?
The canonical SMILES for [8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate is C/C(=C\C(=O)OCCCCCCCC(=O)NC1C(=O)NC2=CSSC21)C[C@@H]1OC[C@](O)(C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)C1O.
What is the InChIKey of [8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate?
The InChIKey is IFTPQXFKWORJMZ-ZPKFKSAASA-N. The full InChI is InChI=1S/C30H46N2O9S2/c1-18(14-22-26(36)28(37)30(39,17-41-22)12-9-10-19(2)20(3)33)15-24(35)40-13-8-6-4-5-7-11-23(34)32-25-27-21(16-42-43-27)31-29(25)38/h9-10,15-16,19-20,22,25-28,33,36-37,39H,4-8,11-14,17H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,22+,25?,26?,27?,28+,30-/m1/s1.
What are the key properties of [8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate?
[8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate has a molecular weight of 642.84 g/mol, XLogP of 2.24, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [8-oxo-8-[(5-oxo-6,6a-dihydro-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-3-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]but-2-enoate is sourced from PubChem (CID 156581396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).