N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide

C21H23NO8S — CID 58750390

IUPACN-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc2c3c(c(O)cc2o1)C(=O)OCC/C=C\C(=O)C[C@@H](O)C/C=C/3
InChIInChI=1S/C21H23NO8S/c1-31(27,28)22-12-15-10-17-16-7-4-6-14(24)9-13(23)5-2-3-8-29-21(26)20(16)18(25)11-19(17)30-15/h2,4-5,7,10-11,14,22,24-25H,3,6,8-9,12H2,1H3/b5-2-,7-4+/t14-/m0/s1
InChIKeyYXMRINOOYHAMCS-BZSSBEGZSA-N
MW449.48 g/mol
LogP2.03
Rot. Bonds3

About N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide

N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide (PubChem CID 58750390) has the molecular formula C21H23NO8S and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
PubChem CID58750390
Molecular FormulaC21H23NO8S
Molecular Weight449.48 g/mol
Exact Mass449.11
IUPAC NameN-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc2c3c(c(O)cc2o1)C(=O)OCC/C=C\C(=O)C[C@@H](O)C/C=C/3
InChIInChI=1S/C21H23NO8S/c1-31(27,28)22-12-15-10-17-16-7-4-6-14(24)9-13(23)5-2-3-8-29-21(26)20(16)18(25)11-19(17)30-15/h2,4-5,7,10-11,14,22,24-25H,3,6,8-9,12H2,1H3/b5-2-,7-4+/t14-/m0/s1
InChIKeyYXMRINOOYHAMCS-BZSSBEGZSA-N
XLogP2.03
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

Ethyl 2-(4-fluorophenyl)-6-hydroxy-4-[2-(methanesulfonamido)ethyl]benzofuran-3-carboxylate
CID 122644514
ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-1-yl)-2-(methanesulfonamido)-4-methylhex-4-enoate
CID 54298997
N-[[(4S,5R,6Z,9S,10S,12E)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
CID 58750140
N-[[(2E,5S,9R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-22-yl]methyl]methanesulfonamide
CID 59466682
N-[[(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
CID 59466966
N-[[(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
CID 59467076
N-[[(4S,6Z,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
CID 68321089
N-[[(4S,6Z,10S)-9,10,21-trihydroxy-4,5-dimethyl-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,15(19),16,20-pentaen-17-yl]methyl]methanesulfonamide
CID 68359771
N-[[(5S,9R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15,21-tetraoxatetracyclo[15.7.0.05,9.020,24]tetracosa-1(24),2,11,17,19,22-hexaen-22-yl]methyl]methanesulfonamide
CID 68373507
Methyl 2-[2-[5-(aminomethyl)furan-2-yl]-3,5-dihydroxyphenyl]acetate
CID 69025265
2-[2-[5-(Aminomethyl)furan-2-yl]-3,5-dihydroxyphenyl]acetic acid
CID 90780025
N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
CID 91057831

Frequently Asked Questions

What is the IUPAC name of N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide (CID 58750390) is N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc2c3c(c(O)cc2o1)C(=O)OCC/C=C\C(=O)C[C@@H](O)C/C=C/3.
What is the InChIKey of N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide?
The InChIKey is YXMRINOOYHAMCS-BZSSBEGZSA-N. The full InChI is InChI=1S/C21H23NO8S/c1-31(27,28)22-12-15-10-17-16-7-4-6-14(24)9-13(23)5-2-3-8-29-21(26)20(16)18(25)11-19(17)30-15/h2,4-5,7,10-11,14,22,24-25H,3,6,8-9,12H2,1H3/b5-2-,7-4+/t14-/m0/s1.
What are the key properties of N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide?
N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide has a molecular weight of 449.48 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide is sourced from PubChem (CID 58750390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).