(2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol

C28H29N4O8+ — CID 155556523

IUPAC(2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol
SMILESCOc1ccc2cc3[n+](cc2c1OCc1cn([C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)nn1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C28H29N4O8/c1-14-24(33)25(34)26(35)28(40-14)32-10-17(29-30-32)12-37-27-19-11-31-6-5-16-8-22-23(39-13-38-22)9-18(16)20(31)7-15(19)3-4-21(27)36-2/h3-4,7-11,14,24-26,28,33-35H,5-6,12-13H2,1-2H3/q+1/t14-,24-,25+,26+,28+/m0/s1
InChIKeyQMUPTAKVBXTBMF-ZZCGCGSFSA-N
MW549.56 g/mol
LogP1.26
Rot. Bonds5

About (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol (PubChem CID 155556523) has the molecular formula C28H29N4O8+ and a molecular weight of 549.56 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol
PubChem CID155556523
Molecular FormulaC28H29N4O8+
Molecular Weight549.56 g/mol
Exact Mass549.20
IUPAC Name(2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol
SMILESCOc1ccc2cc3[n+](cc2c1OCc1cn([C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)nn1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C28H29N4O8/c1-14-24(33)25(34)26(35)28(40-14)32-10-17(29-30-32)12-37-27-19-11-31-6-5-16-8-22-23(39-13-38-22)9-18(16)20(31)7-15(19)3-4-21(27)36-2/h3-4,7-11,14,24-26,28,33-35H,5-6,12-13H2,1-2H3/q+1/t14-,24-,25+,26+,28+/m0/s1
InChIKeyQMUPTAKVBXTBMF-ZZCGCGSFSA-N
XLogP1.26
TPSA141.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol (CID 155556523) is (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol is COc1ccc2cc3[n+](cc2c1OCc1cn([C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)nn1)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol?
The InChIKey is QMUPTAKVBXTBMF-ZZCGCGSFSA-N. The full InChI is InChI=1S/C28H29N4O8/c1-14-24(33)25(34)26(35)28(40-14)32-10-17(29-30-32)12-37-27-19-11-31-6-5-16-8-22-23(39-13-38-22)9-18(16)20(31)7-15(19)3-4-21(27)36-2/h3-4,7-11,14,24-26,28,33-35H,5-6,12-13H2,1-2H3/q+1/t14-,24-,25+,26+,28+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol has a molecular weight of 549.56 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 155556523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).