(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C42H70O14 — CID 101182983

About (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101182983) has the molecular formula C42H70O14 and a molecular weight of 799.01 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101182983
• Molecular Formula: C42H70O14
• Molecular Weight: 799.01 g/mol
• Exact Mass: 798.48
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@@H]([C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@H]1C[C@H](O)C(C)(C)O1
• InChI: InChI=1S/C42H70O14/c1-19(21-14-26(46)38(4,5)56-21)28-20(45)15-40(7)25-9-8-24-37(2,3)27(10-11-41(24)18-42(25,41)13-12-39(28,40)6)54-36-33(51)34(30(48)23(17-44)53-36)55-35-32(50)31(49)29(47)22(16-43)52-35/h19-36,43-51H,8-18H2,1-7H3/t19-,20+,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,39-,40+,41-,42+/m1/s1
• InChIKey: NKJCLXROGRMBCY-JOLPSGKWSA-N
• XLogP: 0.97
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101182983) is (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H]([C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@H]1C[C@H](O)C(C)(C)O1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is NKJCLXROGRMBCY-JOLPSGKWSA-N. The full InChI is InChI=1S/C42H70O14/c1-19(21-14-26(46)38(4,5)56-21)28-20(45)15-40(7)25-9-8-24-37(2,3)27(10-11-41(24)18-42(25,41)13-12-39(28,40)6)54-36-33(51)34(30(48)23(17-44)53-36)55-35-32(50)31(49)29(47)22(16-43)52-35/h19-36,43-51H,8-18H2,1-7H3/t19-,20+,21-,22-,23-,24+,25+,26+,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,39-,40+,41-,42+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 799.01 g/mol, XLogP of 0.97, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-15-[(1S)-1-[(2R,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101182983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).