(6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

C24H22Cl4N4O10P2S2 — CID 162023438

About (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol

(6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol (PubChem CID 162023438) has the molecular formula C24H22Cl4N4O10P2S2 and a molecular weight of 794.35 g/mol. Its IUPAC name is (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol.

Molecular Properties

• Compound Name: (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
• PubChem CID: 162023438
• Molecular Formula: C24H22Cl4N4O10P2S2
• Molecular Weight: 794.35 g/mol
• Exact Mass: 791.90
• IUPAC Name: (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
• SMILES: O=P1(S)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)[C@@H](O)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C(O)[C@H]2O1
• InChI: InChI=1S/C24H22Cl4N4O10P2S2/c25-9-1-13-15(3-11(9)27)31(7-29-13)23-19(33)21-17(39-23)5-37-44(36,46)42-22-18(6-38-43(35,45)41-21)40-24(20(22)34)32-8-30-14-2-10(26)12(28)4-16(14)32/h1-4,7-8,17-24,33-34H,5-6H2,(H,35,45)(H,36,46)/t17-,18-,19+,20?,21?,22+,23-,24-,43?,44?/m1/s1
• InChIKey: YVAXROXHDLRTGN-YCBATJFRSA-N
• XLogP: 5.29
• TPSA: 168.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.35
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The IUPAC name of (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol (CID 162023438) is (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol.

What is the SMILES notation for (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The canonical SMILES for (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol is O=P1(S)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)[C@@H](O)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C(O)[C@H]2O1.

What is the InChIKey of (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

The InChIKey is YVAXROXHDLRTGN-YCBATJFRSA-N. The full InChI is InChI=1S/C24H22Cl4N4O10P2S2/c25-9-1-13-15(3-11(9)27)31(7-29-13)23-19(33)21-17(39-23)5-37-44(36,46)42-22-18(6-38-43(35,45)41-21)40-24(20(22)34)32-8-30-14-2-10(26)12(28)4-16(14)32/h1-4,7-8,17-24,33-34H,5-6H2,(H,35,45)(H,36,46)/t17-,18-,19+,20?,21?,22+,23-,24-,43?,44?/m1/s1.

What are the key properties of (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol?

(6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol has a molecular weight of 794.35 g/mol, XLogP of 5.29, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,10R,15R,17R,18S)-8,17-bis(5,6-dichlorobenzimidazol-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol is sourced from PubChem (CID 162023438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).