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

C64H102O30 — CID 45360125

About (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[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,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 45360125) has the molecular formula C64H102O30 and a molecular weight of 1351.49 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[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,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 45360125
• Molecular Formula: C64H102O30
• Molecular Weight: 1351.49 g/mol
• Exact Mass: 1350.65
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: C/C=C(/C)C(=O)O[C@H]1CC(C)(C)CC2[C@]13C(O)O[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](OC6OC(CO)C(O)C(O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O
• InChI: InChI=1S/C64H102O30/c1-11-25(2)50(80)87-34-20-57(4,5)18-31-63-17-13-30-59(8)15-14-33(58(6,7)29(59)12-16-60(30,9)61(63,10)19-32(68)64(31,34)56(81)94-63)88-54-47(93-51-41(75)38(72)36(70)27(21-65)85-51)43(42(76)44(90-54)49(78)79)89-53-46(40(74)37(71)28(22-66)86-53)91-52-45(39(73)35(69)26(3)84-52)92-55-48(77)62(82,23-67)24-83-55/h11,26-48,51-56,65-77,81-82H,12-24H2,1-10H3,(H,78,79)/b25-11-/t26-,27?,28?,29?,30?,31?,32+,33-,34-,35-,36?,37?,38?,39+,40?,41?,42-,43-,44-,45+,46+,47+,48-,51?,52-,53?,54+,55-,56?,59-,60+,61-,62+,63-,64+/m0/s1
• InChIKey: UFNCPOJSDHJVEL-YSCGHDDTSA-N
• XLogP: -2.96
• TPSA: 468.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.49
LogP ≤ 5	-2.96
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)-6-[[(1R,2R,4S,5R,10S,13R,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[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,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 45360125) is (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[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,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[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,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is C/C=C(/C)C(=O)O[C@H]1CC(C)(C)CC2[C@]13C(O)O[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](OC6OC(CO)C(O)C(O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O.

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

The InChIKey is UFNCPOJSDHJVEL-YSCGHDDTSA-N. The full InChI is InChI=1S/C64H102O30/c1-11-25(2)50(80)87-34-20-57(4,5)18-31-63-17-13-30-59(8)15-14-33(58(6,7)29(59)12-16-60(30,9)61(63,10)19-32(68)64(31,34)56(81)94-63)88-54-47(93-51-41(75)38(72)36(70)27(21-65)85-51)43(42(76)44(90-54)49(78)79)89-53-46(40(74)37(71)28(22-66)86-53)91-52-45(39(73)35(69)26(3)84-52)92-55-48(77)62(82,23-67)24-83-55/h11,26-48,51-56,65-77,81-82H,12-24H2,1-10H3,(H,78,79)/b25-11-/t26-,27?,28?,29?,30?,31?,32+,33-,34-,35-,36?,37?,38?,39+,40?,41?,42-,43-,44-,45+,46+,47+,48-,51?,52-,53?,54+,55-,56?,59-,60+,61-,62+,63-,64+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[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,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1351.49 g/mol, XLogP of -2.96, 16 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)-6-[[(1R,2R,4S,5R,10S,13R,17S,22S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(3R)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 45360125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).