(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C54H92O25 — CID 25172171

About (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25172171) has the molecular formula C54H92O25 and a molecular weight of 1141.30 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 25172171
• Molecular Formula: C54H92O25
• Molecular Weight: 1141.30 g/mol
• Exact Mass: 1140.59
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4[C@@](C)(CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C54H92O25/c1-22(7-8-30(49(2,3)71)76-45-38(67)35(64)32(61)25(16-55)72-45)23-9-11-52(6)44-24(60)15-29-50(4,21-59)31(10-12-53(29)20-54(44,53)14-13-51(23,52)5)77-48-43(79-47-40(69)37(66)34(63)27(18-57)74-47)41(70)42(28(19-58)75-48)78-46-39(68)36(65)33(62)26(17-56)73-46/h22-48,55-71H,7-21H2,1-6H3/t22-,23-,24+,25-,26-,27-,28-,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42-,43-,44+,45+,46+,47+,48+,50-,51-,52+,53-,54+/m1/s1
• InChIKey: LTCSEUITINVQDB-GSCGJPFBSA-N
• XLogP: -4.43
• TPSA: 417.75 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.30
LogP ≤ 5	-4.43
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25172171) is (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4[C@@](C)(CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LTCSEUITINVQDB-GSCGJPFBSA-N. The full InChI is InChI=1S/C54H92O25/c1-22(7-8-30(49(2,3)71)76-45-38(67)35(64)32(61)25(16-55)72-45)23-9-11-52(6)44-24(60)15-29-50(4,21-59)31(10-12-53(29)20-54(44,53)14-13-51(23,52)5)77-48-43(79-47-40(69)37(66)34(63)27(18-57)74-47)41(70)42(28(19-58)75-48)78-46-39(68)36(65)33(62)26(17-56)73-46/h22-48,55-71H,7-21H2,1-6H3/t22-,23-,24+,25-,26-,27-,28-,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42-,43-,44+,45+,46+,47+,48+,50-,51-,52+,53-,54+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1141.30 g/mol, XLogP of -4.43, 18 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25172171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).