ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate

C36H50N2O12S3 — CID 143171561

IUPACethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate
SMILESCC.CCC(=O)C1=C(C(=O)OC)SC2=C(c3cc(OC)ccc3N(C(=O)CN3C(=O)CCC3=O)C2(C)C)C12SC(C=O)C(C(C)=O)S2.CO.CO.CO
InChIInChI=1S/C31H32N2O9S3.C2H6.3CH4O/c1-7-19(36)25-27(29(40)42-6)43-28-24(31(25)44-20(14-34)26(45-31)15(2)35)17-12-16(41-5)8-9-18(17)33(30(28,3)4)23(39)13-32-21(37)10-11-22(32)38;4*1-2/h8-9,12,14,20,26H,7,10-11,13H2,1-6H3;1-2H3;3*2H,1H3
InChIKeyGBTYVKZQQBHWSZ-UHFFFAOYSA-N
MW799.00 g/mol
LogP3.39
Rot. Bonds8

About ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate

ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate (PubChem CID 143171561) has the molecular formula C36H50N2O12S3 and a molecular weight of 799.00 g/mol. Its IUPAC name is ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate.

Molecular Properties

Compound Nameethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate
PubChem CID143171561
Molecular FormulaC36H50N2O12S3
Molecular Weight799.00 g/mol
Exact Mass798.25
IUPAC Nameethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate
SMILESCC.CCC(=O)C1=C(C(=O)OC)SC2=C(c3cc(OC)ccc3N(C(=O)CN3C(=O)CCC3=O)C2(C)C)C12SC(C=O)C(C(C)=O)S2.CO.CO.CO
InChIInChI=1S/C31H32N2O9S3.C2H6.3CH4O/c1-7-19(36)25-27(29(40)42-6)43-28-24(31(25)44-20(14-34)26(45-31)15(2)35)17-12-16(41-5)8-9-18(17)33(30(28,3)4)23(39)13-32-21(37)10-11-22(32)38;4*1-2/h8-9,12,14,20,26H,7,10-11,13H2,1-6H3;1-2H3;3*2H,1H3
InChIKeyGBTYVKZQQBHWSZ-UHFFFAOYSA-N
XLogP3.39
TPSA205.12 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.00
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate?
The IUPAC name of ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate (CID 143171561) is ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate.
What is the SMILES notation for ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate?
The canonical SMILES for ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate is CC.CCC(=O)C1=C(C(=O)OC)SC2=C(c3cc(OC)ccc3N(C(=O)CN3C(=O)CCC3=O)C2(C)C)C12SC(C=O)C(C(C)=O)S2.CO.CO.CO.
What is the InChIKey of ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate?
The InChIKey is GBTYVKZQQBHWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O9S3.C2H6.3CH4O/c1-7-19(36)25-27(29(40)42-6)43-28-24(31(25)44-20(14-34)26(45-31)15(2)35)17-12-16(41-5)8-9-18(17)33(30(28,3)4)23(39)13-32-21(37)10-11-22(32)38;4*1-2/h8-9,12,14,20,26H,7,10-11,13H2,1-6H3;1-2H3;3*2H,1H3.
What are the key properties of ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate?
ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate has a molecular weight of 799.00 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;methyl 4-acetyl-6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5-formyl-9'-methoxy-5',5'-dimethyl-2'-propanoylspiro[1,3-dithiolane-2,1'-thiopyrano[2,3-c]quinoline]-3'-carboxylate is sourced from PubChem (CID 143171561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).