(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C60H100O27 — CID 102593835

About (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 102593835) has the molecular formula C60H100O27 and a molecular weight of 1253.43 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 102593835
• Molecular Formula: C60H100O27
• Molecular Weight: 1253.43 g/mol
• Exact Mass: 1252.65
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@@H]7[C@@H](O)[C@H](C(C)(C)O)C[C@@H]7[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]4(C)[C@@H]6CC[C@H]5[C@@]3(C)CO)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C60H100O27/c1-22-34(64)40(70)45(75)51(80-22)79-19-29-39(69)44(74)50(87-52-46(76)41(71)35(65)23(2)81-52)54(84-29)85-32-11-13-59-20-60(59)15-14-57(6)25(10-12-58(57,7)31(60)9-8-30(59)56(32,5)21-63)33-24(16-26(36(33)66)55(3,4)78)48-49(43(73)38(68)27(17-61)82-48)86-53-47(77)42(72)37(67)28(18-62)83-53/h22-54,61-78H,8-21H2,1-7H3/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-,49+,50+,51+,52-,53-,54-,56+,57+,58-,59+,60-/m0/s1
• InChIKey: NSZUBFJAHHEEQT-BKXLDOTNSA-N
• XLogP: -4.66
• TPSA: 447.21 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.43
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 102593835) is (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]45C[C@]46CC[C@]4(C)[C@@H]([C@@H]7[C@@H](O)[C@H](C(C)(C)O)C[C@@H]7[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]4(C)[C@@H]6CC[C@H]5[C@@]3(C)CO)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is NSZUBFJAHHEEQT-BKXLDOTNSA-N. The full InChI is InChI=1S/C60H100O27/c1-22-34(64)40(70)45(75)51(80-22)79-19-29-39(69)44(74)50(87-52-46(76)41(71)35(65)23(2)81-52)54(84-29)85-32-11-13-59-20-60(59)15-14-57(6)25(10-12-58(57,7)31(60)9-8-30(59)56(32,5)21-63)33-24(16-26(36(33)66)55(3,4)78)48-49(43(73)38(68)27(17-61)82-48)86-53-47(77)42(72)37(67)28(18-62)83-53/h22-54,61-78H,8-21H2,1-7H3/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-,49+,50+,51+,52-,53-,54-,56+,57+,58-,59+,60-/m0/s1.

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

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 1253.43 g/mol, XLogP of -4.66, 15 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1S,2R,3R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 102593835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).