2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid

C34H52O15 — CID 73354383

About 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid

2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid (PubChem CID 73354383) has the molecular formula C34H52O15 and a molecular weight of 700.78 g/mol. Its IUPAC name is 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid
• PubChem CID: 73354383
• Molecular Formula: C34H52O15
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.33
• IUPAC Name: 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid
• SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C3
• InChI: InChI=1S/C34H52O15/c1-16-11-33-9-5-19-31(2,7-4-8-32(19,3)30(44)45-14-21(37)38)20(33)6-10-34(16,15-33)49-29-27(25(42)23(40)18(13-36)47-29)48-28-26(43)24(41)22(39)17(12-35)46-28/h17-20,22-29,35-36,39-43H,1,4-15H2,2-3H3,(H,37,38)/t17-,18-,19-,20-,22+,23+,24-,25-,26-,27-,28-,29-,31+,32+,33+,34-/m0/s1
• InChIKey: GGYSPPFYMCETPL-PTRQKKESSA-N
• XLogP: -0.65
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid?

The IUPAC name of 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid (CID 73354383) is 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid.

What is the SMILES notation for 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid?

The canonical SMILES for 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C3.

What is the InChIKey of 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid?

The InChIKey is GGYSPPFYMCETPL-PTRQKKESSA-N. The full InChI is InChI=1S/C34H52O15/c1-16-11-33-9-5-19-31(2,7-4-8-32(19,3)30(44)45-14-21(37)38)20(33)6-10-34(16,15-33)49-29-27(25(42)23(40)18(13-36)47-29)48-28-26(43)24(41)22(39)17(12-35)46-28/h17-20,22-29,35-36,39-43H,1,4-15H2,2-3H3,(H,37,38)/t17-,18-,19-,20-,22+,23+,24-,25-,26-,27-,28-,29-,31+,32+,33+,34-/m0/s1.

What are the key properties of 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid?

2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid has a molecular weight of 700.78 g/mol, XLogP of -0.65, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,5R,9S,10R,13S)-13-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-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-carbonyl]oxyacetic acid is sourced from PubChem (CID 73354383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).