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

C46H78O18 — CID 44662220

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

(2R,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 44662220) has the molecular formula C46H78O18 and a molecular weight of 919.11 g/mol. Its IUPAC name is (2R,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 44662220
• Molecular Formula: C46H78O18
• Molecular Weight: 919.11 g/mol
• Exact Mass: 918.52
• IUPAC Name: (2R,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(CCC(O)C(C)(C)O)C1C(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)C[C@@]2(C)C3C[C@H](O)C4C(C)(C)C(O[C@@H]5OC[C@@H](O)C(O)C5O[C@@H]5OC[C@H](O)C(O)C5O)CC[C@@]45C[C@@]35CC[C@]12C
• InChI: InChI=1S/C46H78O18/c1-20(8-9-27(51)42(4,5)58)29-24(61-39-35(57)33(55)32(54)25(16-47)62-39)15-44(7)26-14-21(48)37-41(2,3)28(10-11-46(37)19-45(26,46)13-12-43(29,44)6)63-40-36(31(53)23(50)18-60-40)64-38-34(56)30(52)22(49)17-59-38/h20-40,47-58H,8-19H2,1-7H3/t20?,21-,22-,23+,24?,25?,26?,27?,28?,29?,30?,31?,32+,33?,34?,35?,36?,37?,38-,39+,40-,43+,44-,45-,46+/m0/s1
• InChIKey: HOLYOOXYJNTQAV-IMFLIAMFSA-N
• XLogP: -0.97
• TPSA: 298.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.11
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	12
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,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 44662220) is (2R,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-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,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(CCC(O)C(C)(C)O)C1C(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)C[C@@]2(C)C3C[C@H](O)C4C(C)(C)C(O[C@@H]5OC[C@@H](O)C(O)C5O[C@@H]5OC[C@H](O)C(O)C5O)CC[C@@]45C[C@@]35CC[C@]12C.

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

The InChIKey is HOLYOOXYJNTQAV-IMFLIAMFSA-N. The full InChI is InChI=1S/C46H78O18/c1-20(8-9-27(51)42(4,5)58)29-24(61-39-35(57)33(55)32(54)25(16-47)62-39)15-44(7)26-14-21(48)37-41(2,3)28(10-11-46(37)19-45(26,46)13-12-43(29,44)6)63-40-36(31(53)23(50)18-60-40)64-38-34(56)30(52)22(49)17-59-38/h20-40,47-58H,8-19H2,1-7H3/t20?,21-,22-,23+,24?,25?,26?,27?,28?,29?,30?,31?,32+,33?,34?,35?,36?,37?,38-,39+,40-,43+,44-,45-,46+/m0/s1.

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

(2R,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 919.11 g/mol, XLogP of -0.97, 12 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[(1S,3R,9S,12S,16R)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-[(2S,5R)-4,5-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-hydroxy-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 44662220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).