(2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C65H104O30 — CID 154496959

About (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 154496959) has the molecular formula C65H104O30 and a molecular weight of 1365.52 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 154496959
• Molecular Formula: C65H104O30
• Molecular Weight: 1365.52 g/mol
• Exact Mass: 1364.66
• IUPAC Name: (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CCC/C=C\C(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@]13[C@H](O)C[C@@]1(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]21O[C@H]3O
• InChI: InChI=1S/C65H104O30/c1-10-11-12-13-36(70)88-35-22-59(3,4)20-32-64-19-15-31-61(7)17-16-34(60(5,6)30(61)14-18-62(31,8)63(64,9)21-33(69)65(32,35)58(83)95-64)89-57-51(94-54-45(79)41(75)39(73)28(23-66)86-54)47(46(80)48(91-57)52(81)82)90-56-50(43(77)40(74)29(24-67)87-56)93-55-49(42(76)37(71)26(2)85-55)92-53-44(78)38(72)27(68)25-84-53/h12-13,26-35,37-51,53-58,66-69,71-80,83H,10-11,14-25H2,1-9H3,(H,81,82)/b13-12-/t26-,27+,28+,29+,30-,31+,32-,33+,34-,35-,37-,38-,39-,40-,41-,42+,43-,44+,45+,46-,47-,48-,49+,50+,51+,53-,54-,55-,56-,57+,58+,61-,62+,63-,64+,65-/m0/s1
• InChIKey: CWPXGPLYNDYMMN-QERCTWNOSA-N
• XLogP: -2.57
• TPSA: 468.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.52
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 154496959) is (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CCC/C=C\C(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@]13[C@H](O)C[C@@]1(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]21O[C@H]3O.

What is the InChIKey of (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is CWPXGPLYNDYMMN-QERCTWNOSA-N. The full InChI is InChI=1S/C65H104O30/c1-10-11-12-13-36(70)88-35-22-59(3,4)20-32-64-19-15-31-61(7)17-16-34(60(5,6)30(61)14-18-62(31,8)63(64,9)21-33(69)65(32,35)58(83)95-64)89-57-51(94-54-45(79)41(75)39(73)28(23-66)86-54)47(46(80)48(91-57)52(81)82)90-56-50(43(77)40(74)29(24-67)87-56)93-55-49(42(76)37(71)26(2)85-55)92-53-44(78)38(72)27(68)25-84-53/h12-13,26-35,37-51,53-58,66-69,71-80,83H,10-11,14-25H2,1-9H3,(H,81,82)/b13-12-/t26-,27+,28+,29+,30-,31+,32-,33+,34-,35-,37-,38-,39-,40-,41-,42+,43-,44+,45+,46-,47-,48-,49+,50+,51+,53-,54-,55-,56-,57+,58+,61-,62+,63-,64+,65-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1365.52 g/mol, XLogP of -2.57, 17 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17R,18R,22S,23R)-22-[(Z)-hex-2-enoyl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 154496959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).