[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate

C40H58O13 — CID 100973655

About [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate

[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate (PubChem CID 100973655) has the molecular formula C40H58O13 and a molecular weight of 746.89 g/mol. Its IUPAC name is [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
• PubChem CID: 100973655
• Molecular Formula: C40H58O13
• Molecular Weight: 746.89 g/mol
• Exact Mass: 746.39
• IUPAC Name: [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
• SMILES: C[C@@H]1CO[C@]2(C[C@@H]1O)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](OC(=O)c6ccccc6)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C40H58O13/c1-19-18-49-40(14-25(19)42)20(2)31-26(53-40)13-24-22-12-30(43)39(48)16-28(50-35(47)21-8-6-5-7-9-21)27(15-38(39,4)23(22)10-11-37(24,31)3)51-36-34(46)33(45)32(44)29(17-41)52-36/h5-9,19-20,22-34,36,41-46,48H,10-18H2,1-4H3/t19-,20+,22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,34-,36-,37+,38-,39+,40-/m1/s1
• InChIKey: XTOZPKWZVHYPTR-NLTDVLDCSA-N
• XLogP: 1.51
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.89
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

The IUPAC name of [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate (CID 100973655) is [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate is C[C@@H]1CO[C@]2(C[C@@H]1O)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](OC(=O)c6ccccc6)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

The InChIKey is XTOZPKWZVHYPTR-NLTDVLDCSA-N. The full InChI is InChI=1S/C40H58O13/c1-19-18-49-40(14-25(19)42)20(2)31-26(53-40)13-24-22-12-30(43)39(48)16-28(50-35(47)21-8-6-5-7-9-21)27(15-38(39,4)23(22)10-11-37(24,31)3)51-36-34(46)33(45)32(44)29(17-41)52-36/h5-9,19-20,22-34,36,41-46,48H,10-18H2,1-4H3/t19-,20+,22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,34-,36-,37+,38-,39+,40-/m1/s1.

What are the key properties of [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate has a molecular weight of 746.89 g/mol, XLogP of 1.51, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate is sourced from PubChem (CID 100973655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).