[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

C40H51F3N2O11S2 — CID 10395800

IUPAC[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
SMILESCO[C@@](C(=O)O[C@H](/C(C)=C/C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)[C@@H]1OC[C@H](C/C=C/C(C)[C@H](C)O)[C@@H](O)[C@H]1O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H51F3N2O11S2/c1-23(25(3)46)14-13-15-26-21-55-35(33(50)32(26)49)34(56-38(52)39(53-4,40(41,42)43)27-16-9-8-10-17-27)24(2)20-30(48)54-19-12-7-5-6-11-18-29(47)45-31-36-28(22-57-58-36)44-37(31)51/h8-10,13-14,16-17,20,22-23,25-26,32-35,46,49-50H,5-7,11-12,15,18-19,21H2,1-4H3,(H,44,51)(H,45,47)/b14-13+,24-20+/t23?,25-,26-,32+,33+,34+,35+,39+/m0/s1
InChIKeyIQMCCGFFSNOHPK-DVUGNHKDSA-N
MW856.98 g/mol
LogP6.09
Rot. Bonds20

About [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

[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 (PubChem CID 10395800) has the molecular formula C40H51F3N2O11S2 and a molecular weight of 856.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10395800
Molecular FormulaC40H51F3N2O11S2
Molecular Weight856.98 g/mol
Exact Mass856.29
IUPAC Name[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
SMILESCO[C@@](C(=O)O[C@H](/C(C)=C/C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)[C@@H]1OC[C@H](C/C=C/C(C)[C@H](C)O)[C@@H](O)[C@H]1O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H51F3N2O11S2/c1-23(25(3)46)14-13-15-26-21-55-35(33(50)32(26)49)34(56-38(52)39(53-4,40(41,42)43)27-16-9-8-10-17-27)24(2)20-30(48)54-19-12-7-5-6-11-18-29(47)45-31-36-28(22-57-58-36)44-37(31)51/h8-10,13-14,16-17,20,22-23,25-26,32-35,46,49-50H,5-7,11-12,15,18-19,21H2,1-4H3,(H,44,51)(H,45,47)/b14-13+,24-20+/t23?,25-,26-,32+,33+,34+,35+,39+/m0/s1
InChIKeyIQMCCGFFSNOHPK-DVUGNHKDSA-N
XLogP6.09
TPSA193.71 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 56.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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,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 with MolForge

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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,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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CO[C@@](C(=O)O[C@H](/C(C)=C/C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)[C@@H]1OC[C@H](C/C=C/C(C)[C@H](C)O)[C@@H](O)[C@H]1O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is IQMCCGFFSNOHPK-DVUGNHKDSA-N. The full InChI is InChI=1S/C40H51F3N2O11S2/c1-23(25(3)46)14-13-15-26-21-55-35(33(50)32(26)49)34(56-38(52)39(53-4,40(41,42)43)27-16-9-8-10-17-27)24(2)20-30(48)54-19-12-7-5-6-11-18-29(47)45-31-36-28(22-57-58-36)44-37(31)51/h8-10,13-14,16-17,20,22-23,25-26,32-35,46,49-50H,5-7,11-12,15,18-19,21H2,1-4H3,(H,44,51)(H,45,47)/b14-13+,24-20+/t23?,25-,26-,32+,33+,34+,35+,39+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 856.98 g/mol, XLogP of 6.09, 20 rotatable bonds, 5 hydrogen bond donors, and 13 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,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 is sourced from PubChem (CID 10395800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).