(2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate

C19H21NO9 — CID 139091949

IUPAC(2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate
SMILESC[NH+]1CC[C@H]2C[C@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@H]3[C@H]21)OCO5.O=C([O-])C(=O)O
InChIInChI=1S/C17H19NO5.C2H2O4/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16;3-1(4)2(5)6/h5-6,8,11,14-16,19H,2-4,7H2,1H3;(H,3,4)(H,5,6)/t8-,11-,14-,15-,16-;/m0./s1
InChIKeyTXSHMTHYBHKKKW-BKJGCIOBSA-N
MW407.38 g/mol
LogP-2.47
Rot. Bonds

About (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate

(2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate (PubChem CID 139091949) has the molecular formula C19H21NO9 and a molecular weight of 407.38 g/mol. Its IUPAC name is (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name(2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate
PubChem CID139091949
Molecular FormulaC19H21NO9
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC Name(2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate
SMILESC[NH+]1CC[C@H]2C[C@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@H]3[C@H]21)OCO5.O=C([O-])C(=O)O
InChIInChI=1S/C17H19NO5.C2H2O4/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16;3-1(4)2(5)6/h5-6,8,11,14-16,19H,2-4,7H2,1H3;(H,3,4)(H,5,6)/t8-,11-,14-,15-,16-;/m0./s1
InChIKeyTXSHMTHYBHKKKW-BKJGCIOBSA-N
XLogP-2.47
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 5-2.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate with MolForge

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Related Compounds

(2S,3R,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 8016283
9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 78077216
[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate
CID 162896692
9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 580552
(2R,3R,4S,8R,9S,10R)-3-azido-9-hydroxy-6,6-dimethyl-5,7,11,16,18-pentaoxapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 11268847
(2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide
CID 154730606
(2R,3R,9R,10R)-9-hydroxy-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 138534228
5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one
CID 162934362
ethane;4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 142432390
(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
CID 102469070
(2S,3S,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 162653943
(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 6571569

Frequently Asked Questions

What is the IUPAC name of (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate?
The IUPAC name of (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate (CID 139091949) is (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate.
What is the SMILES notation for (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate?
The canonical SMILES for (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate is C[NH+]1CC[C@H]2C[C@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@H]3[C@H]21)OCO5.O=C([O-])C(=O)O.
What is the InChIKey of (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate?
The InChIKey is TXSHMTHYBHKKKW-BKJGCIOBSA-N. The full InChI is InChI=1S/C17H19NO5.C2H2O4/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16;3-1(4)2(5)6/h5-6,8,11,14-16,19H,2-4,7H2,1H3;(H,3,4)(H,5,6)/t8-,11-,14-,15-,16-;/m0./s1.
What are the key properties of (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate?
(2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate has a molecular weight of 407.38 g/mol, XLogP of -2.47, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 139091949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).