(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C39H56O18S2 — CID 10169908

About (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 10169908) has the molecular formula C39H56O18S2 and a molecular weight of 876.99 g/mol. Its IUPAC name is (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• PubChem CID: 10169908
• Molecular Formula: C39H56O18S2
• Molecular Weight: 876.99 g/mol
• Exact Mass: 876.29
• IUPAC Name: (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES: CC(C)CC(=O)O[C@H]1[C@H](O[C@@H]2C[C@@H](C(=O)O)[C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(C)[C@H]5O)O[C@H](COC(=O)CCc2ccc(O)cc2)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C39H56O18S2/c1-20(2)15-31(42)55-34-33(57-59(49,50)51)32(56-58(46,47)48)28(19-52-30(41)12-7-22-5-9-24(40)10-6-22)54-37(34)53-25-16-26(36(44)45)27-13-14-39-17-23(21(3)35(39)43)8-11-29(39)38(27,4)18-25/h5-6,9-10,20-21,23,25-29,32-35,37,40,43H,7-8,11-19H2,1-4H3,(H,44,45)(H,46,47,48)(H,49,50,51)/t21?,23-,25-,26-,27-,28-,29+,32-,33+,34-,35-,37-,38-,39-/m1/s1
• InChIKey: BVUBYLGYEFVBNI-USHGYASPSA-N
• XLogP: 3.64
• TPSA: 276.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.99
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The IUPAC name of (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 10169908) is (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

What is the SMILES notation for (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The canonical SMILES for (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is CC(C)CC(=O)O[C@H]1[C@H](O[C@@H]2C[C@@H](C(=O)O)[C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(C)[C@H]5O)O[C@H](COC(=O)CCc2ccc(O)cc2)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.

What is the InChIKey of (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The InChIKey is BVUBYLGYEFVBNI-USHGYASPSA-N. The full InChI is InChI=1S/C39H56O18S2/c1-20(2)15-31(42)55-34-33(57-59(49,50)51)32(56-58(46,47)48)28(19-52-30(41)12-7-22-5-9-24(40)10-6-22)54-37(34)53-25-16-26(36(44)45)27-13-14-39-17-23(21(3)35(39)43)8-11-29(39)38(27,4)18-25/h5-6,9-10,20-21,23,25-29,32-35,37,40,43H,7-8,11-19H2,1-4H3,(H,44,45)(H,46,47,48)(H,49,50,51)/t21?,23-,25-,26-,27-,28-,29+,32-,33+,34-,35-,37-,38-,39-/m1/s1.

What are the key properties of (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 876.99 g/mol, XLogP of 3.64, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 10169908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).