[9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate

C31H46N2O8S2 — CID 126476635

IUPAC[9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H46N2O8S2/c1-19(15-24-29(38)28(37)22(17-41-24)12-10-11-20(2)21(3)34)16-26(36)40-14-9-7-5-4-6-8-13-25(35)33-27-30-23(18-42-43-30)32-31(27)39/h10-11,16,18,20-22,24,28-29,34,37-38H,4-9,12-15,17H2,1-3H3,(H,32,39)(H,33,35)/b11-10+,19-16+/t20-,21+,22+,24+,28-,29+/m1/s1
InChIKeyIWXUKMUCNIDVNW-TZXPVZFCSA-N
MW638.85 g/mol
LogP4.85
Rot. Bonds17

About [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate

[9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate (PubChem CID 126476635) has the molecular formula C31H46N2O8S2 and a molecular weight of 638.85 g/mol. Its IUPAC name is [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate.

Molecular Properties

Compound Name[9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate
PubChem CID126476635
Molecular FormulaC31H46N2O8S2
Molecular Weight638.85 g/mol
Exact Mass638.27
IUPAC Name[9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H46N2O8S2/c1-19(15-24-29(38)28(37)22(17-41-24)12-10-11-20(2)21(3)34)16-26(36)40-14-9-7-5-4-6-8-13-25(35)33-27-30-23(18-42-43-30)32-31(27)39/h10-11,16,18,20-22,24,28-29,34,37-38H,4-9,12-15,17H2,1-3H3,(H,32,39)(H,33,35)/b11-10+,19-16+/t20-,21+,22+,24+,28-,29+/m1/s1
InChIKeyIWXUKMUCNIDVNW-TZXPVZFCSA-N
XLogP4.85
TPSA158.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.85
LogP ≤ 54.85
H-Bond Donors ≤ 55
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 [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate?
The IUPAC name of [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate (CID 126476635) is [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate.
What is the SMILES notation for [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate?
The canonical SMILES for [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate is C/C(=C\C(=O)OCCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)C[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 [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate?
The InChIKey is IWXUKMUCNIDVNW-TZXPVZFCSA-N. The full InChI is InChI=1S/C31H46N2O8S2/c1-19(15-24-29(38)28(37)22(17-41-24)12-10-11-20(2)21(3)34)16-26(36)40-14-9-7-5-4-6-8-13-25(35)33-27-30-23(18-42-43-30)32-31(27)39/h10-11,16,18,20-22,24,28-29,34,37-38H,4-9,12-15,17H2,1-3H3,(H,32,39)(H,33,35)/b11-10+,19-16+/t20-,21+,22+,24+,28-,29+/m1/s1.
What are the key properties of [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate?
[9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate has a molecular weight of 638.85 g/mol, XLogP of 4.85, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-oxo-9-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]nonyl] (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-enoate is sourced from PubChem (CID 126476635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).