(1R,4R,5R,7R,9R,10S,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C31H48O10 — CID 171118931

About (1R,4R,5R,7R,9R,10S,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,4R,5R,7R,9R,10S,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 171118931) has the molecular formula C31H48O10 and a molecular weight of 580.72 g/mol. Its IUPAC name is (1R,4R,5R,7R,9R,10S,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-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,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• PubChem CID: 171118931
• Molecular Formula: C31H48O10
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.32
• IUPAC Name: (1R,4R,5R,7R,9R,10S,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES: C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)CC(C)CC)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O
• InChI: InChI=1S/C31H48O10/c1-5-15(2)10-23(33)41-26-25(35)24(34)21(14-32)40-29(26)39-18-11-19(28(37)38)20-8-9-31-12-17(16(3)27(31)36)6-7-22(31)30(20,4)13-18/h15,17-22,24-27,29,32,34-36H,3,5-14H2,1-2,4H3,(H,37,38)/t15?,17-,18+,19+,20+,21+,22-,24+,25-,26+,27-,29+,30+,31+/m0/s1
• InChIKey: KIFITJDLHDKWBZ-SJJVEXENSA-N
• XLogP: 2.40
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 (1R,4R,5R,7R,9R,10S,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-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,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 171118931) is (1R,4R,5R,7R,9R,10S,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-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,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-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,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)CC(C)CC)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,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

The InChIKey is KIFITJDLHDKWBZ-SJJVEXENSA-N. The full InChI is InChI=1S/C31H48O10/c1-5-15(2)10-23(33)41-26-25(35)24(34)21(14-32)40-29(26)39-18-11-19(28(37)38)20-8-9-31-12-17(16(3)27(31)36)6-7-22(31)30(20,4)13-18/h15,17-22,24-27,29,32,34-36H,3,5-14H2,1-2,4H3,(H,37,38)/t15?,17-,18+,19+,20+,21+,22-,24+,25-,26+,27-,29+,30+,31+/m0/s1.

What are the key properties of (1R,4R,5R,7R,9R,10S,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?

(1R,4R,5R,7R,9R,10S,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 580.72 g/mol, XLogP of 2.40, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,7R,9R,10S,13S,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 171118931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).