(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione

C24H28O9S — CID 58304983

IUPAC(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c(c(O)cc3oc(CCS(C)(=O)=O)cc23)C(=O)O[C@H]1C
InChIInChI=1S/C24H28O9S/c1-13-7-8-19(26)23(28)18(25)6-4-5-16-17-11-15(9-10-34(3,30)31)33-21(17)12-20(27)22(16)24(29)32-14(13)2/h4-5,7-8,11-14,18,23,25,27-28H,6,9-10H2,1-3H3/b5-4+,8-7-/t13-,14+,18+,23+/m1/s1
InChIKeyKOYDPWBTRZOVGM-IOBLWZLPSA-N
MW492.55 g/mol
LogP2.17
Rot. Bonds3

About (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione

(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione (PubChem CID 58304983) has the molecular formula C24H28O9S and a molecular weight of 492.55 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione.

Molecular Properties

Compound Name(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
PubChem CID58304983
Molecular FormulaC24H28O9S
Molecular Weight492.55 g/mol
Exact Mass492.15
IUPAC Name(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c(c(O)cc3oc(CCS(C)(=O)=O)cc23)C(=O)O[C@H]1C
InChIInChI=1S/C24H28O9S/c1-13-7-8-19(26)23(28)18(25)6-4-5-16-17-11-15(9-10-34(3,30)31)33-21(17)12-20(27)22(16)24(29)32-14(13)2/h4-5,7-8,11-14,18,23,25,27-28H,6,9-10H2,1-3H3/b5-4+,8-7-/t13-,14+,18+,23+/m1/s1
InChIKeyKOYDPWBTRZOVGM-IOBLWZLPSA-N
XLogP2.17
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The IUPAC name of (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione (CID 58304983) is (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione.
What is the SMILES notation for (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The canonical SMILES for (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione is C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c(c(O)cc3oc(CCS(C)(=O)=O)cc23)C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The InChIKey is KOYDPWBTRZOVGM-IOBLWZLPSA-N. The full InChI is InChI=1S/C24H28O9S/c1-13-7-8-19(26)23(28)18(25)6-4-5-16-17-11-15(9-10-34(3,30)31)33-21(17)12-20(27)22(16)24(29)32-14(13)2/h4-5,7-8,11-14,18,23,25,27-28H,6,9-10H2,1-3H3/b5-4+,8-7-/t13-,14+,18+,23+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione has a molecular weight of 492.55 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-17-(2-methylsulfonylethyl)-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione is sourced from PubChem (CID 58304983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).