[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate

C30H44N2O8S2 — CID 10770229

IUPAC[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)CC1CC(O)C(O)(C/C=C/C(C)C(C)O)CO1
InChIInChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+
InChIKeyFCMYPMGTCIMUMZ-DJKNXTBSSA-N
MW624.82 g/mol
LogP4.61
Rot. Bonds16

About [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate

[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate (PubChem CID 10770229) has the molecular formula C30H44N2O8S2 and a molecular weight of 624.82 g/mol. Its IUPAC name is [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-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-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
PubChem CID10770229
Molecular FormulaC30H44N2O8S2
Molecular Weight624.82 g/mol
Exact Mass624.25
IUPAC Name[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
SMILESC/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)CC1CC(O)C(O)(C/C=C/C(C)C(C)O)CO1
InChIInChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+
InChIKeyFCMYPMGTCIMUMZ-DJKNXTBSSA-N
XLogP4.61
TPSA158.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.82
LogP ≤ 54.61
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'}

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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-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-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-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate (CID 10770229) is [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-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-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-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-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate is C/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)CC1CC(O)C(O)(C/C=C/C(C)C(C)O)CO1.
What is the InChIKey of [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate?
The InChIKey is FCMYPMGTCIMUMZ-DJKNXTBSSA-N. The full InChI is InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+.
What are the key properties of [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate?
[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate has a molecular weight of 624.82 g/mol, XLogP of 4.61, 16 rotatable bonds, 5 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-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 10770229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).