(2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C41H70O14 — CID 124901734

About (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 124901734) has the molecular formula C41H70O14 and a molecular weight of 787.00 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 124901734
• Molecular Formula: C41H70O14
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.48
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@]2(C)[C@H]3C[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C41H70O14/c1-19(8-9-25(45)37(4,5)51)27-20(43)15-39(7)24-14-22(53-35-32(50)30(48)29(47)23(16-42)54-35)33-36(2,3)26(55-34-31(49)28(46)21(44)17-52-34)10-11-41(33)18-40(24,41)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,33+,34-,35+,38-,39-,40+,41-/m1/s1
• InChIKey: AOIXFGYGQDSQIU-LNCZWHCPSA-N
• XLogP: 0.56
• TPSA: 239.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	10
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 (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 124901734) is (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@]2(C)[C@H]3C[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35CC[C@]12C.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is AOIXFGYGQDSQIU-LNCZWHCPSA-N. The full InChI is InChI=1S/C41H70O14/c1-19(8-9-25(45)37(4,5)51)27-20(43)15-39(7)24-14-22(53-35-32(50)30(48)29(47)23(16-42)54-35)33-36(2,3)26(55-34-31(49)28(46)21(44)17-52-34)10-11-41(33)18-40(24,41)13-12-38(27,39)6/h19-35,42-51H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,33+,34-,35+,38-,39-,40+,41-/m1/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 787.00 g/mol, XLogP of 0.56, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12R,14S,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 124901734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).