(3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C59H96O30 — CID 130434159

About (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 130434159) has the molecular formula C59H96O30 and a molecular weight of 1285.39 g/mol. Its IUPAC name is (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 130434159
• Molecular Formula: C59H96O30
• Molecular Weight: 1285.39 g/mol
• Exact Mass: 1284.60
• IUPAC Name: (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC1O[C@@H](OC2C(O)[C@@H](O)C(C)O[C@H]2OC2C(O)[C@@H](O)C(CO)O[C@H]2OC2C(O[C@@H]3OC(CO)[C@H](O)C(O)C3O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@]46O[C@H](O)[C@]7(C4C[C@H](C)[C@@H](O)[C@@H]7O)[C@H](O)C[C@]65C)C3(C)C)OC(C(=O)O)[C@H]2O)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C59H96O30/c1-19-15-26-58-14-10-25-55(6)12-11-28(54(4,5)24(55)9-13-56(25,7)57(58,8)16-27(62)59(26,53(78)89-58)46(75)29(19)63)83-52-45(88-49-39(73)35(69)32(66)22(17-60)81-49)41(40(74)42(85-52)47(76)77)84-51-44(37(71)33(67)23(18-61)82-51)87-50-43(36(70)31(65)21(3)80-50)86-48-38(72)34(68)30(64)20(2)79-48/h19-46,48-53,60-75,78H,9-18H2,1-8H3,(H,76,77)/t19-,20?,21?,22?,23?,24?,25?,26?,27+,28-,29+,30-,31-,32-,33-,34?,35?,36?,37?,38?,39?,40-,41?,42?,43?,44?,45?,46-,48-,49-,50-,51-,52+,53-,55-,56+,57-,58-,59+/m0/s1
• InChIKey: ANZSMLJYAWYSIR-YSGBLKQNSA-N
• XLogP: -5.51
• TPSA: 482.74 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.39
LogP ≤ 5	-5.51
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 130434159) is (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC1O[C@@H](OC2C(O)[C@@H](O)C(C)O[C@H]2OC2C(O)[C@@H](O)C(CO)O[C@H]2OC2C(O[C@@H]3OC(CO)[C@H](O)C(O)C3O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC[C@]46O[C@H](O)[C@]7(C4C[C@H](C)[C@@H](O)[C@@H]7O)[C@H](O)C[C@]65C)C3(C)C)OC(C(=O)O)[C@H]2O)C(O)C(O)[C@H]1O.

What is the InChIKey of (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is ANZSMLJYAWYSIR-YSGBLKQNSA-N. The full InChI is InChI=1S/C59H96O30/c1-19-15-26-58-14-10-25-55(6)12-11-28(54(4,5)24(55)9-13-56(25,7)57(58,8)16-27(62)59(26,53(78)89-58)46(75)29(19)63)83-52-45(88-49-39(73)35(69)32(66)22(17-60)81-49)41(40(74)42(85-52)47(76)77)84-51-44(37(71)33(67)23(18-61)82-51)87-50-43(36(70)31(65)21(3)80-50)86-48-38(72)34(68)30(64)20(2)79-48/h19-46,48-53,60-75,78H,9-18H2,1-8H3,(H,76,77)/t19-,20?,21?,22?,23?,24?,25?,26?,27+,28-,29+,30-,31-,32-,33-,34?,35?,36?,37?,38?,39?,40-,41?,42?,43?,44?,45?,46-,48-,49-,50-,51-,52+,53-,55-,56+,57-,58-,59+/m0/s1.

What are the key properties of (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1285.39 g/mol, XLogP of -5.51, 13 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-4-[(2S,5R)-3-[(2S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[[(1R,2R,4S,5R,10S,13R,17S,20S,21R,22R,23S)-2,21,22,23-tetrahydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 130434159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).