[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C45H72O22 — CID 158573158

About [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 158573158) has the molecular formula C45H72O22 and a molecular weight of 965.05 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• PubChem CID: 158573158
• Molecular Formula: C45H72O22
• Molecular Weight: 965.05 g/mol
• Exact Mass: 964.45
• IUPAC Name: [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES: C=C1C[C@@]23CCC4C(C)(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)CCC[C@@]4(C)C2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](C)[C@H](O)[C@H]1O)C3
• InChI: InChI=1S/C45H72O22/c1-18-12-44-10-6-24-42(3,8-5-9-43(24,4)41(59)66-39-34(58)31(55)28(52)22(15-48)62-39)25(44)7-11-45(18,17-44)67-40-36(65-37-32(56)26(50)19(2)20(13-46)60-37)35(29(53)23(16-49)63-40)64-38-33(57)30(54)27(51)21(14-47)61-38/h19-40,46-58H,1,5-17H2,2-4H3/t19-,20-,21-,22-,23-,24?,25?,26+,27-,28+,29-,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,42-,43?,44-,45+/m1/s1
• InChIKey: UQVVNAKMLJZMDR-DTXRSICASA-N
• XLogP: -3.84
• TPSA: 353.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.05
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The IUPAC name of [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 158573158) is [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

What is the SMILES notation for [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The canonical SMILES for [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@@]23CCC4C(C)(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)CCC[C@@]4(C)C2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](C)[C@H](O)[C@H]1O)C3.

What is the InChIKey of [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

The InChIKey is UQVVNAKMLJZMDR-DTXRSICASA-N. The full InChI is InChI=1S/C45H72O22/c1-18-12-44-10-6-24-42(3,8-5-9-43(24,4)41(59)66-39-34(58)31(55)28(52)22(15-48)62-39)25(44)7-11-45(18,17-44)67-40-36(65-37-32(56)26(50)19(2)20(13-46)60-37)35(29(53)23(16-49)63-40)64-38-33(57)30(54)27(51)21(14-47)61-38/h19-40,46-58H,1,5-17H2,2-4H3/t19-,20-,21-,22-,23-,24?,25?,26+,27-,28+,29-,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,42-,43?,44-,45+/m1/s1.

What are the key properties of [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?

[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 965.05 g/mol, XLogP of -3.84, 12 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,9S,13S)-13-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 158573158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).