(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride

C28H29ClN4O9 — CID 155512481

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride (PubChem CID 155512481) has the molecular formula C28H29ClN4O9 and a molecular weight of 601.01 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride
• PubChem CID: 155512481
• Molecular Formula: C28H29ClN4O9
• Molecular Weight: 601.01 g/mol
• Exact Mass: 600.16
• IUPAC Name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride
• SMILES: COc1ccc2cc3[n+](cc2c1OCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)CCc1cc2c(cc1-3)OCO2.[Cl-]
• InChI: InChI=1S/C28H29N4O9.ClH/c1-37-20-3-2-14-6-19-17-8-22-21(39-13-40-22)7-15(17)4-5-31(19)10-18(14)27(20)38-12-16-9-32(30-29-16)28-26(36)25(35)24(34)23(11-33)41-28;/h2-3,6-10,23-26,28,33-36H,4-5,11-13H2,1H3;1H/q+1;/p-1/t23-,24-,25+,26+,28+;/m1./s1
• InChIKey: UUCXXCPOAWFWED-PQDUXERYSA-M
• XLogP: -2.77
• TPSA: 161.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.01
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride?

The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride (CID 155512481) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride.

What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride?

The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride is COc1ccc2cc3[n+](cc2c1OCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)CCc1cc2c(cc1-3)OCO2.[Cl-].

What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride?

The InChIKey is UUCXXCPOAWFWED-PQDUXERYSA-M. The full InChI is InChI=1S/C28H29N4O9.ClH/c1-37-20-3-2-14-6-19-17-8-22-21(39-13-40-22)7-15(17)4-5-31(19)10-18(14)27(20)38-12-16-9-32(30-29-16)28-26(36)25(35)24(34)23(11-33)41-28;/h2-3,6-10,23-26,28,33-36H,4-5,11-13H2,1H3;1H/q+1;/p-1/t23-,24-,25+,26+,28+;/m1./s1.

What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride?

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride has a molecular weight of 601.01 g/mol, XLogP of -2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[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]oxane-3,4,5-triol chloride is sourced from PubChem (CID 155512481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).