(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C41H68O14 — CID 162928237

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162928237) has the molecular formula C41H68O14 and a molecular weight of 784.98 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162928237
• Molecular Formula: C41H68O14
• Molecular Weight: 784.98 g/mol
• Exact Mass: 784.46
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3OC=C3[C@@H]5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C41H68O14/c1-20-27(46)32(55-33-30(49)29(48)28(47)23(16-42)53-33)31(50)34(52-20)54-26-9-10-37(4)24(38(26,5)18-43)8-11-39(6)35(37)51-17-22-21-14-36(2,3)12-13-41(21,19-44)25(45)15-40(22,39)7/h17,20-21,23-35,42-50H,8-16,18-19H2,1-7H3/t20-,21+,23-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,37+,38+,39-,40-,41-/m1/s1
• InChIKey: LRSZCABOCNICES-DERAVWDVSA-N
• XLogP: 1.10
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.98
LogP ≤ 5	1.10
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 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162928237) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3OC=C3[C@@H]5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LRSZCABOCNICES-DERAVWDVSA-N. The full InChI is InChI=1S/C41H68O14/c1-20-27(46)32(55-33-30(49)29(48)28(47)23(16-42)53-33)31(50)34(52-20)54-26-9-10-37(4)24(38(26,5)18-43)8-11-39(6)35(37)51-17-22-21-14-36(2,3)12-13-41(21,19-44)25(45)15-40(22,39)7/h17,20-21,23-35,42-50H,8-16,18-19H2,1-7H3/t20-,21+,23-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,37+,38+,39-,40-,41-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 784.98 g/mol, XLogP of 1.10, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,5R,6R,7S,10S,11R,15S,20S,21S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162928237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).