6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol

C25H37N3O5S — CID 139202862

IUPAC6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILESCC1=CC([O-])=NS(=O)(=O)O1.C[C@]12Cc3c[nH+][nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C21H32N2O.C4H5NO4S/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24;1-3-2-4(6)5-10(7,8)9-3/h12,14-17,24H,4-11H2,1-3H3,(H,22,23);2H,1H3,(H,5,6)/t14-,15+,16-,17-,19-,20-,21-;/m0./s1
InChIKeyOPTSTDCAHWILGJ-JEWQHHIRSA-N
MW491.65 g/mol
LogP2.46
Rot. Bonds

About 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol

6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol (PubChem CID 139202862) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol.

Molecular Properties

Compound Name6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
PubChem CID139202862
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Name6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
SMILESCC1=CC([O-])=NS(=O)(=O)O1.C[C@]12Cc3c[nH+][nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C21H32N2O.C4H5NO4S/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24;1-3-2-4(6)5-10(7,8)9-3/h12,14-17,24H,4-11H2,1-3H3,(H,22,23);2H,1H3,(H,5,6)/t14-,15+,16-,17-,19-,20-,21-;/m0./s1
InChIKeyOPTSTDCAHWILGJ-JEWQHHIRSA-N
XLogP2.46
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol with MolForge

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Related Compounds

(1R,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
CID 73265407
(1S,2S,10S,13S,14S,17S,18R)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 831014
(1R,2S,10S,13S,14S,17R,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11907262
(1R,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11881919
(1S,2S,10S,13S,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11881918
(2S,17S,18S)-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 91746461
(1S,2R,5S,6R,9S,10S,13S)-17-amino-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol
CID 92961481
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
CID 70976897
(2Z,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99575088
(2E,5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903414
(2Z)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3034293
(2Z)-17-hydroxy-2-(methoxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91701109

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The IUPAC name of 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol (CID 139202862) is 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol.
What is the SMILES notation for 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The canonical SMILES for 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol is CC1=CC([O-])=NS(=O)(=O)O1.C[C@]12Cc3c[nH+][nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
The InChIKey is OPTSTDCAHWILGJ-JEWQHHIRSA-N. The full InChI is InChI=1S/C21H32N2O.C4H5NO4S/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24;1-3-2-4(6)5-10(7,8)9-3/h12,14-17,24H,4-11H2,1-3H3,(H,22,23);2H,1H3,(H,5,6)/t14-,15+,16-,17-,19-,20-,21-;/m0./s1.
What are the key properties of 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol?
6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol has a molecular weight of 491.65 g/mol, XLogP of 2.46, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,2-dioxooxathiazin-4-olate;(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol is sourced from PubChem (CID 139202862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).