(2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

C48H72O19 — CID 11968699

About (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 11968699) has the molecular formula C48H72O19 and a molecular weight of 953.08 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 11968699
• Molecular Formula: C48H72O19
• Molecular Weight: 953.08 g/mol
• Exact Mass: 952.47
• IUPAC Name: (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7C[C@]8(C)C[C@@H](OC8=O)[C@]7(C)CCC56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)/t19-,21?,22?,23?,24-,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,39-,40+,41-,44+,45+,46-,47?,48+/m0/s1
• InChIKey: NUXMXYUOCFBORQ-ABSLSCJGSA-N
• XLogP: 1.37
• TPSA: 297.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.08
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid (CID 11968699) is (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7C[C@]8(C)C[C@@H](OC8=O)[C@]7(C)CCC56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is NUXMXYUOCFBORQ-ABSLSCJGSA-N. The full InChI is InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)/t19-,21?,22?,23?,24-,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,39-,40+,41-,44+,45+,46-,47?,48+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 953.08 g/mol, XLogP of 1.37, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,6R,11S,14R,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11968699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).