(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

C17H17N3O7 — CID 11268847

IUPAC(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
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@@H]3[C@@H](N=[N+]=[N-])[C@@H]2O1)OCO5
InChIInChI=1S/C17H17N3O7/c1-17(2)26-14-11(19-20-18)10-6-3-8-9(24-5-23-8)4-7(6)16(22)25-13(10)12(21)15(14)27-17/h3-4,10-15,21H,5H2,1-2H3/t10-,11-,12+,13-,14+,15-/m1/s1
InChIKeyKQMBPQGIERARLL-JSLGZRHDSA-N
MW375.34 g/mol
LogP1.61
Rot. Bonds1

About (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

(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 (PubChem CID 11268847) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11268847
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name(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
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@@H]3[C@@H](N=[N+]=[N-])[C@@H]2O1)OCO5
InChIInChI=1S/C17H17N3O7/c1-17(2)26-14-11(19-20-18)10-6-3-8-9(24-5-23-8)4-7(6)16(22)25-13(10)12(21)15(14)27-17/h3-4,10-15,21H,5H2,1-2H3/t10-,11-,12+,13-,14+,15-/m1/s1
InChIKeyKQMBPQGIERARLL-JSLGZRHDSA-N
XLogP1.61
TPSA132.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(1R,13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one
CID 11624130
(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
(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
(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
(13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one
CID 11638509
(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
(1S,13R,14S,18R)-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9,19-tetraen-11-one
CID 101486706
methyl (3aS,4R,5S,9bR)-5-azido-4-hydroxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxole-8-carboxylate
CID 101360646
(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
CID 102469070

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4[C@@H]3[C@@H](N=[N+]=[N-])[C@@H]2O1)OCO5.
What is the InChIKey of (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?
The InChIKey is KQMBPQGIERARLL-JSLGZRHDSA-N. The full InChI is InChI=1S/C17H17N3O7/c1-17(2)26-14-11(19-20-18)10-6-3-8-9(24-5-23-8)4-7(6)16(22)25-13(10)12(21)15(14)27-17/h3-4,10-15,21H,5H2,1-2H3/t10-,11-,12+,13-,14+,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.34 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11268847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).