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

C41H68O13 — CID 70833488

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

(3R,5R)-2-[[(8R,9S,12S)-9-[(2R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (PubChem CID 70833488) has the molecular formula C41H68O13 and a molecular weight of 768.98 g/mol. Its IUPAC name is (3R,5R)-2-[[(8R,9S,12S)-9-[(2R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,5R)-2-[[(8R,9S,12S)-9-[(2R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• PubChem CID: 70833488
• Molecular Formula: C41H68O13
• Molecular Weight: 768.98 g/mol
• Exact Mass: 768.47
• IUPAC Name: (3R,5R)-2-[[(8R,9S,12S)-9-[(2R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
• SMILES: CC(C)(O)C1CCC(C)(C2C(O)C[C@@]3(C)C4C[C@H](O[C@@H]5O[C@H](CO)C(O)CC5O)[C@H]5C(C)(C)C(OC6OC[C@@H](O)C(O)[C@H]6O)CCC56CC46CCC23C)O1
• InChI: InChI=1S/C41H68O13/c1-35(2)27(53-34-30(48)29(47)23(46)18-50-34)9-11-41-19-40(41)13-12-37(5)31(39(7)10-8-28(54-39)36(3,4)49)22(45)16-38(37,6)26(40)15-24(32(35)41)51-33-21(44)14-20(43)25(17-42)52-33/h20-34,42-49H,8-19H2,1-7H3/t20?,21?,22?,23-,24+,25-,26?,27?,28?,29?,30-,31?,32+,33-,34?,37?,38+,39?,40?,41?/m1/s1
• InChIKey: NLDADFLFCSSCDR-XERHMVGZSA-N
• XLogP: 1.75
• TPSA: 207.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.98
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-2-[[(8R,9S,12S)-9-[(2R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol?

The IUPAC name of (3R,5R)-2-[[(8R,9S,12S)-9-[(2R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol (CID 70833488) is (3R,5R)-2-[[(8R,9S,12S)-9-[(2R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol.

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

The canonical SMILES for (3R,5R)-2-[[(8R,9S,12S)-9-[(2R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is CC(C)(O)C1CCC(C)(C2C(O)C[C@@]3(C)C4C[C@H](O[C@@H]5O[C@H](CO)C(O)CC5O)[C@H]5C(C)(C)C(OC6OC[C@@H](O)C(O)[C@H]6O)CCC56CC46CCC23C)O1.

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

The InChIKey is NLDADFLFCSSCDR-XERHMVGZSA-N. The full InChI is InChI=1S/C41H68O13/c1-35(2)27(53-34-30(48)29(47)23(46)18-50-34)9-11-41-19-40(41)13-12-37(5)31(39(7)10-8-28(54-39)36(3,4)49)22(45)16-38(37,6)26(40)15-24(32(35)41)51-33-21(44)14-20(43)25(17-42)52-33/h20-34,42-49H,8-19H2,1-7H3/t20?,21?,22?,23-,24+,25-,26?,27?,28?,29?,30-,31?,32+,33-,34?,37?,38+,39?,40?,41?/m1/s1.

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

(3R,5R)-2-[[(8R,9S,12S)-9-[(2R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol has a molecular weight of 768.98 g/mol, XLogP of 1.75, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-2-[[(8R,9S,12S)-9-[(2R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 70833488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).