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;hydrate

C21H25NO9S — CID 162042813

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;hydrate
SMILESCS(=O)(=O)NCc1cc2c3c(c(O)cc2o1)C(=O)OCC/C=C\C(=O)C[C@@H](O)C/C=C/3.O
InChIInChI=1S/C21H23NO8S.H2O/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;1H2/b5-2-,7-4+;/t14-;/m0./s1
InChIKeyLLJMTUAVQLRWMX-YYFITMEOSA-N
MW467.50 g/mol
LogP1.20
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;hydrate

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;hydrate (PubChem CID 162042813) has the molecular formula C21H25NO9S and a molecular weight of 467.50 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;hydrate.

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;hydrate
PubChem CID162042813
Molecular FormulaC21H25NO9S
Molecular Weight467.50 g/mol
Exact Mass467.13
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;hydrate
SMILESCS(=O)(=O)NCc1cc2c3c(c(O)cc2o1)C(=O)OCC/C=C\C(=O)C[C@@H](O)C/C=C/3.O
InChIInChI=1S/C21H23NO8S.H2O/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;1H2/b5-2-,7-4+;/t14-;/m0./s1
InChIKeyLLJMTUAVQLRWMX-YYFITMEOSA-N
XLogP1.20
TPSA174.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.20
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;hydrate with MolForge

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Related Compounds

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,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
(6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750053
(6Z,10S,12E)-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;hydrate
CID 162175228
(4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
CID 58750363
(6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 58750245
(6E,10E)-16,18-dihydroxy-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione
CID 143627391
(6E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 152773488
benzene;(6E,10E)-15-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 143627522
(6Z,12E)-18-hydroxy-16-(2-hydroxyethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750339
(6E,10E)-18-hydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 143627405
(12Z)-16,18-dihydroxy-12-[[2-(2-methylpiperidin-1-yl)-2-oxoethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
CID 123287797

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;hydrate?
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;hydrate (CID 162042813) 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;hydrate.
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;hydrate?
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;hydrate is CS(=O)(=O)NCc1cc2c3c(c(O)cc2o1)C(=O)OCC/C=C\C(=O)C[C@@H](O)C/C=C/3.O.
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;hydrate?
The InChIKey is LLJMTUAVQLRWMX-YYFITMEOSA-N. The full InChI is InChI=1S/C21H23NO8S.H2O/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;1H2/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;hydrate?
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;hydrate has a molecular weight of 467.50 g/mol, XLogP of 1.20, 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;hydrate is sourced from PubChem (CID 162042813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).