benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate

C46H51NO10S — CID 174266178

IUPACbenzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate
SMILESCC1(CCCCC=O)c2ccccc2N2CCCSC21/C=C/C1=C2Oc3cc(OC4OC(CO)C(O)C(O)C4O)c(C(=O)OCc4ccccc4)cc3C=C2CCC1
InChIInChI=1S/C46H51NO10S/c1-45(19-8-3-9-22-48)34-16-6-7-17-35(34)47-21-11-23-58-46(45,47)20-18-30-14-10-15-31-24-32-25-33(43(53)54-28-29-12-4-2-5-13-29)37(26-36(32)55-42(30)31)56-44-41(52)40(51)39(50)38(27-49)57-44/h2,4-7,12-13,16-18,20,22,24-26,38-41,44,49-52H,3,8-11,14-15,19,21,23,27-28H2,1H3/b20-18+
InChIKeyRRKXTJSINNQOBV-CZIZESTLSA-N
MW809.98 g/mol
LogP6.36
Rot. Bonds13

About benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate

benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate (PubChem CID 174266178) has the molecular formula C46H51NO10S and a molecular weight of 809.98 g/mol. Its IUPAC name is benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate
PubChem CID174266178
Molecular FormulaC46H51NO10S
Molecular Weight809.98 g/mol
Exact Mass809.32
IUPAC Namebenzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate
SMILESCC1(CCCCC=O)c2ccccc2N2CCCSC21/C=C/C1=C2Oc3cc(OC4OC(CO)C(O)C(O)C4O)c(C(=O)OCc4ccccc4)cc3C=C2CCC1
InChIInChI=1S/C46H51NO10S/c1-45(19-8-3-9-22-48)34-16-6-7-17-35(34)47-21-11-23-58-46(45,47)20-18-30-14-10-15-31-24-32-25-33(43(53)54-28-29-12-4-2-5-13-29)37(26-36(32)55-42(30)31)56-44-41(52)40(51)39(50)38(27-49)57-44/h2,4-7,12-13,16-18,20,22,24-26,38-41,44,49-52H,3,8-11,14-15,19,21,23,27-28H2,1H3/b20-18+
InChIKeyRRKXTJSINNQOBV-CZIZESTLSA-N
XLogP6.36
TPSA155.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.98
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate?
The IUPAC name of benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate (CID 174266178) is benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate.
What is the SMILES notation for benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate?
The canonical SMILES for benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate is CC1(CCCCC=O)c2ccccc2N2CCCSC21/C=C/C1=C2Oc3cc(OC4OC(CO)C(O)C(O)C4O)c(C(=O)OCc4ccccc4)cc3C=C2CCC1.
What is the InChIKey of benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate?
The InChIKey is RRKXTJSINNQOBV-CZIZESTLSA-N. The full InChI is InChI=1S/C46H51NO10S/c1-45(19-8-3-9-22-48)34-16-6-7-17-35(34)47-21-11-23-58-46(45,47)20-18-30-14-10-15-31-24-32-25-33(43(53)54-28-29-12-4-2-5-13-29)37(26-36(32)55-42(30)31)56-44-41(52)40(51)39(50)38(27-49)57-44/h2,4-7,12-13,16-18,20,22,24-26,38-41,44,49-52H,3,8-11,14-15,19,21,23,27-28H2,1H3/b20-18+.
What are the key properties of benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate?
benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate has a molecular weight of 809.98 g/mol, XLogP of 6.36, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(E)-2-[10-methyl-10-(5-oxopentyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a]indol-10a-yl]ethenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydro-6H-xanthene-2-carboxylate is sourced from PubChem (CID 174266178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).