[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

C36H50N2O11S2 — CID 10557014

IUPAC[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
SMILESCC(=O)OC(C)C(C)/C=C/CC1(O)COC(C/C(C)=C/C(=O)OCCCCCCCC(=O)Nc2c3sscc-3n(C(C)=O)c2=O)CC1OC(C)=O
InChIInChI=1S/C36H50N2O11S2/c1-22(17-28-19-30(49-27(6)41)36(45,21-47-28)15-12-13-23(2)24(3)48-26(5)40)18-32(43)46-16-11-9-7-8-10-14-31(42)37-33-34-29(20-50-51-34)38(25(4)39)35(33)44/h12-13,18,20,23-24,28,30,45H,7-11,14-17,19,21H2,1-6H3,(H,37,42)/b13-12+,22-18+
InChIKeyYNKQQUKVAYCQHD-CIPZEEGYSA-N
MW750.93 g/mol
LogP5.88
Rot. Bonds18

About [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

[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 (PubChem CID 10557014) has the molecular formula C36H50N2O11S2 and a molecular weight of 750.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10557014
Molecular FormulaC36H50N2O11S2
Molecular Weight750.93 g/mol
Exact Mass750.29
IUPAC Name[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
SMILESCC(=O)OC(C)C(C)/C=C/CC1(O)COC(C/C(C)=C/C(=O)OCCCCCCCC(=O)Nc2c3sscc-3n(C(C)=O)c2=O)CC1OC(C)=O
InChIInChI=1S/C36H50N2O11S2/c1-22(17-28-19-30(49-27(6)41)36(45,21-47-28)15-12-13-23(2)24(3)48-26(5)40)18-32(43)46-16-11-9-7-8-10-14-31(42)37-33-34-29(20-50-51-34)38(25(4)39)35(33)44/h12-13,18,20,23-24,28,30,45H,7-11,14-17,19,21H2,1-6H3,(H,37,42)/b13-12+,22-18+
InChIKeyYNKQQUKVAYCQHD-CIPZEEGYSA-N
XLogP5.88
TPSA176.53 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.93
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(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 with MolForge

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Related Compounds

Thiomarinol C
CID 9852119
Thiomarinol
CID 5825095
Thiomarinol B
CID 9810000
Thiomarinol A
CID 9917420
Thiomarinol D
CID 70697771
Pseudomonyl C holothinamide
CID 126476635
[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-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-enoate
CID 145980393
[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-[(2S,3R,4R,5S)-5-[(E,4S)-4,5-dimethylhex-2-enyl]-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 145989056
Thiomarinol F
CID 9964036
Thiomarinol E
CID 9964038
Thiomarinol G
CID 10770229
8-hydroxythiomarinol C
CID 156581396

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC(C)C(C)/C=C/CC1(O)COC(C/C(C)=C/C(=O)OCCCCCCCC(=O)Nc2c3sscc-3n(C(C)=O)c2=O)CC1OC(C)=O.
What is the InChIKey of [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?
The InChIKey is YNKQQUKVAYCQHD-CIPZEEGYSA-N. The full InChI is InChI=1S/C36H50N2O11S2/c1-22(17-28-19-30(49-27(6)41)36(45,21-47-28)15-12-13-23(2)24(3)48-26(5)40)18-32(43)46-16-11-9-7-8-10-14-31(42)37-33-34-29(20-50-51-34)38(25(4)39)35(33)44/h12-13,18,20,23-24,28,30,45H,7-11,14-17,19,21H2,1-6H3,(H,37,42)/b13-12+,22-18+.
What are the key properties of [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?
[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 has a molecular weight of 750.93 g/mol, XLogP of 5.88, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10557014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).