(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid

C34H54O14S — CID 10532902

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid (PubChem CID 10532902) has the molecular formula C34H54O14S and a molecular weight of 718.86 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid
• PubChem CID: 10532902
• Molecular Formula: C34H54O14S
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.32
• IUPAC Name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid
• SMILES: CC(C)[C@@H](C)[C@H](O)[C@@H]1O[C@H]2CC3[C@@H]4C[C@H](OS(=O)(=O)O)C5C[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]2[C@@]1(C)O
• InChI: InChI=1S/C34H54O14S/c1-14(2)15(3)23(35)29-34(6,41)28-22(46-29)13-19-17-12-21(48-49(42,43)44)20-11-16(7-9-32(20,4)18(17)8-10-33(19,28)5)45-31-26(38)24(36)25(37)27(47-31)30(39)40/h8,14-17,19-29,31,35-38,41H,7,9-13H2,1-6H3,(H,39,40)(H,42,43,44)/t15-,16+,17-,19?,20?,21+,22+,23+,24+,25+,26-,27+,28+,29+,31-,32-,33+,34-/m1/s1
• InChIKey: KXALCRNKALGBET-KNUQHXJHSA-N
• XLogP: 1.42
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid (CID 10532902) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid is CC(C)[C@@H](C)[C@H](O)[C@@H]1O[C@H]2CC3[C@@H]4C[C@H](OS(=O)(=O)O)C5C[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]2[C@@]1(C)O.

What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is KXALCRNKALGBET-KNUQHXJHSA-N. The full InChI is InChI=1S/C34H54O14S/c1-14(2)15(3)23(35)29-34(6,41)28-22(46-29)13-19-17-12-21(48-49(42,43)44)20-11-16(7-9-32(20,4)18(17)8-10-33(19,28)5)45-31-26(38)24(36)25(37)27(47-31)30(39)40/h8,14-17,19-29,31,35-38,41H,7,9-13H2,1-6H3,(H,39,40)(H,42,43,44)/t15-,16+,17-,19?,20?,21+,22+,23+,24+,25+,26-,27+,28+,29+,31-,32-,33+,34-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 718.86 g/mol, XLogP of 1.42, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,4S,6S,7R,8R,9S,13S,16S,19S)-7-hydroxy-6-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-19-sulfooxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-16-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 10532902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).