(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C74H110O32 — CID 11159241

About (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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 11159241) has the molecular formula C74H110O32 and a molecular weight of 1511.66 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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: 11159241
• Molecular Formula: C74H110O32
• Molecular Weight: 1511.66 g/mol
• Exact Mass: 1510.70
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]23C(CC1(C)C)[C@]1(CC[C@@H]4[C@@]5(C)CC[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]7O[C@@H](C)[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)C(C)(C)C5CC[C@@]4(C)[C@]1(C)C[C@H]2O)O[C@@H]3O
• InChI: InChI=1S/C74H110O32/c1-12-30(2)61(92)105-58-59(99-41(78)19-18-33-16-14-13-15-17-33)74-38(26-68(58,5)6)73(106-67(74)93)25-21-37-70(9)23-22-40(69(7,8)36(70)20-24-71(37,10)72(73,11)27-39(74)77)98-66-57(104-63-51(88)47(84)44(81)34(28-75)96-63)53(52(89)54(101-66)60(90)91)100-65-56(49(86)45(82)35(29-76)97-65)103-64-55(48(85)43(80)32(4)95-64)102-62-50(87)46(83)42(79)31(3)94-62/h12-19,31-32,34-40,42-59,62-67,75-77,79-89,93H,20-29H2,1-11H3,(H,90,91)/b19-18+,30-12+/t31-,32-,34+,35+,36?,37+,38?,39+,40-,42-,43-,44-,45-,46+,47-,48+,49-,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,62+,63-,64+,65-,66+,67-,70-,71+,72-,73-,74+/m0/s1
• InChIKey: JFWFXEOYRZGWQD-QTTUPDQQSA-N
• XLogP: -1.34
• TPSA: 494.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.66
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

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)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 11159241) is (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is C/C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]23C(CC1(C)C)[C@]1(CC[C@@H]4[C@@]5(C)CC[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]7O[C@@H](C)[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)C(C)(C)C5CC[C@@]4(C)[C@]1(C)C[C@H]2O)O[C@@H]3O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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 JFWFXEOYRZGWQD-QTTUPDQQSA-N. The full InChI is InChI=1S/C74H110O32/c1-12-30(2)61(92)105-58-59(99-41(78)19-18-33-16-14-13-15-17-33)74-38(26-68(58,5)6)73(106-67(74)93)25-21-37-70(9)23-22-40(69(7,8)36(70)20-24-71(37,10)72(73,11)27-39(74)77)98-66-57(104-63-51(88)47(84)44(81)34(28-75)96-63)53(52(89)54(101-66)60(90)91)100-65-56(49(86)45(82)35(29-76)97-65)103-64-55(48(85)43(80)32(4)95-64)102-62-50(87)46(83)42(79)31(3)94-62/h12-19,31-32,34-40,42-59,62-67,75-77,79-89,93H,20-29H2,1-11H3,(H,90,91)/b19-18+,30-12+/t31-,32-,34+,35+,36?,37+,38?,39+,40-,42-,43-,44-,45-,46+,47-,48+,49-,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,62+,63-,64+,65-,66+,67-,70-,71+,72-,73-,74+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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 1511.66 g/mol, XLogP of -1.34, 18 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(E)-2-methylbut-2-enoyl]oxy-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-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 11159241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).