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

C23H27NO9S — CID 59466966

IUPACN-[[(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
SMILESC[C@@H]1OC(=O)c2c(O)cc3oc(CNS(C)(=O)=O)cc3c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C
InChIInChI=1S/C23H27NO9S/c1-12-7-8-18(26)22(28)17(25)6-4-5-15-16-9-14(11-24-34(3,30)31)33-20(16)10-19(27)21(15)23(29)32-13(12)2/h4-5,7-10,12-13,17,22,24-25,27-28H,6,11H2,1-3H3/b5-4+,8-7-/t12-,13-,17-,22-/m0/s1
InChIKeyCLUAMACUVTZPIU-HNVLXKGASA-N
MW493.53 g/mol
LogP1.63
Rot. Bonds3

About 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

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 (PubChem CID 59466966) has the molecular formula C23H27NO9S and a molecular weight of 493.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID59466966
Molecular FormulaC23H27NO9S
Molecular Weight493.53 g/mol
Exact Mass493.14
IUPAC NameN-[[(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
SMILESC[C@@H]1OC(=O)c2c(O)cc3oc(CNS(C)(=O)=O)cc3c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C
InChIInChI=1S/C23H27NO9S/c1-12-7-8-18(26)22(28)17(25)6-4-5-15-16-9-14(11-24-34(3,30)31)33-20(16)10-19(27)21(15)23(29)32-13(12)2/h4-5,7-10,12-13,17,22,24-25,27-28H,6,11H2,1-3H3/b5-4+,8-7-/t12-,13-,17-,22-/m0/s1
InChIKeyCLUAMACUVTZPIU-HNVLXKGASA-N
XLogP1.63
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1OC(=O)c2c(O)cc3oc(CNS(C)(=O)=O)cc3c2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is CLUAMACUVTZPIU-HNVLXKGASA-N. The full InChI is InChI=1S/C23H27NO9S/c1-12-7-8-18(26)22(28)17(25)6-4-5-15-16-9-14(11-24-34(3,30)31)33-20(16)10-19(27)21(15)23(29)32-13(12)2/h4-5,7-10,12-13,17,22,24-25,27-28H,6,11H2,1-3H3/b5-4+,8-7-/t12-,13-,17-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.53 g/mol, XLogP of 1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59466966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).