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

C30H46O16S2 — CID 6602448

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

(1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 6602448) has the molecular formula C30H46O16S2 and a molecular weight of 726.82 g/mol. Its IUPAC name is (1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• PubChem CID: 6602448
• Molecular Formula: C30H46O16S2
• Molecular Weight: 726.82 g/mol
• Exact Mass: 726.22
• IUPAC Name: (1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES: C=C1C2CC[C@H]3[C@]4(C)C[C@H](OC5OC(CO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O
• InChI: InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16?,17-,18-,19-,20?,21+,23?,24?,25?,26+,28?,29-,30-/m1/s1
• InChIKey: FYQXODZRNSCOTR-NFUHVIKBSA-N
• XLogP: 1.67
• TPSA: 249.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The IUPAC name of (1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 6602448) is (1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

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

The canonical SMILES for (1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CC[C@H]3[C@]4(C)C[C@H](OC5OC(CO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O.

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

The InChIKey is FYQXODZRNSCOTR-NFUHVIKBSA-N. The full InChI is InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16?,17-,18-,19-,20?,21+,23?,24?,25?,26+,28?,29-,30-/m1/s1.

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

(1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 726.82 g/mol, XLogP of 1.67, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 6602448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).