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

C46H76O18 — CID 129012667

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

(2R,3S,5S)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-6-[(2S,3S,5R)-4,5-dihydroxy-3-[(2S,3S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 129012667) has the molecular formula C46H76O18 and a molecular weight of 917.10 g/mol. Its IUPAC name is (2R,3S,5S)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-6-[(2S,3S,5R)-4,5-dihydroxy-3-[(2S,3S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,5S)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-6-[(2S,3S,5R)-4,5-dihydroxy-3-[(2S,3S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 129012667
• Molecular Formula: C46H76O18
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.50
• IUPAC Name: (2R,3S,5S)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-6-[(2S,3S,5R)-4,5-dihydroxy-3-[(2S,3S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)C4C[C@H](O[C@@H]5OC(CO)[C@@H](O)C(O)[C@@H]5O)C5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)C(O)[C@@H]6O[C@@H]6OC[C@H](O)C(O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
• InChI: InChI=1S/C46H76O18/c1-40(2)26(62-39-34(29(52)22(50)18-59-39)63-37-32(55)28(51)21(49)17-58-37)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-27(64-44)41(3,4)57)20(48)15-43(42,6)25(45)14-23(36(40)46)60-38-33(56)31(54)30(53)24(16-47)61-38/h20-39,47-57H,8-19H2,1-7H3/t20-,21-,22+,23-,24?,25?,26-,27-,28?,29?,30+,31?,32-,33-,34-,35-,36?,37-,38+,39-,42+,43-,44+,45-,46+/m0/s1
• InChIKey: VDLLVXHQXOOBCW-BGNLQHEFSA-N
• XLogP: -0.81
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.10
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,5S)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-6-[(2S,3S,5R)-4,5-dihydroxy-3-[(2S,3S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 129012667) is (2R,3S,5S)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-6-[(2S,3S,5R)-4,5-dihydroxy-3-[(2S,3S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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 (2R,3S,5S)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-6-[(2S,3S,5R)-4,5-dihydroxy-3-[(2S,3S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,5S)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-6-[(2S,3S,5R)-4,5-dihydroxy-3-[(2S,3S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)C4C[C@H](O[C@@H]5OC(CO)[C@@H](O)C(O)[C@@H]5O)C5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)C(O)[C@@H]6O[C@@H]6OC[C@H](O)C(O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1.

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

The InChIKey is VDLLVXHQXOOBCW-BGNLQHEFSA-N. The full InChI is InChI=1S/C46H76O18/c1-40(2)26(62-39-34(29(52)22(50)18-59-39)63-37-32(55)28(51)21(49)17-58-37)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-27(64-44)41(3,4)57)20(48)15-43(42,6)25(45)14-23(36(40)46)60-38-33(56)31(54)30(53)24(16-47)61-38/h20-39,47-57H,8-19H2,1-7H3/t20-,21-,22+,23-,24?,25?,26-,27-,28?,29?,30+,31?,32-,33-,34-,35-,36?,37-,38+,39-,42+,43-,44+,45-,46+/m0/s1.

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

(2R,3S,5S)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-6-[(2S,3S,5R)-4,5-dihydroxy-3-[(2S,3S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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 917.10 g/mol, XLogP of -0.81, 9 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5S)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-6-[(2S,3S,5R)-4,5-dihydroxy-3-[(2S,3S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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 129012667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).