(2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C48H80O18 — CID 162983221

About (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162983221) has the molecular formula C48H80O18 and a molecular weight of 945.15 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 162983221
• Molecular Formula: C48H80O18
• Molecular Weight: 945.15 g/mol
• Exact Mass: 944.53
• IUPAC Name: (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: CO[C@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@]2(C)[C@@]2(C)CC[C@H]3[C@](C)(CC[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@]3(C)CO)[C@H]12
• InChI: InChI=1S/C48H80O18/c1-22-31(54)37(65-42-38(34(57)33(56)27(18-49)63-42)66-40-35(58)32(55)25(52)19-61-40)36(59)41(62-22)64-30-10-11-44(4)28(45(30,5)20-50)9-12-46(6)39(44)26(60-8)15-23-24-16-43(2,3)13-14-48(24,21-51)29(53)17-47(23,46)7/h15,22,24-42,49-59H,9-14,16-21H2,1-8H3/t22-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37-,38+,39+,40+,41+,42+,44+,45-,46+,47+,48-/m1/s1
• InChIKey: UMOLOQQTALHBMF-CLHRFOAPSA-N
• XLogP: -0.15
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.15
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 162983221) is (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is CO[C@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@]2(C)[C@@]2(C)CC[C@H]3[C@](C)(CC[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@]3(C)CO)[C@H]12.

What is the InChIKey of (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is UMOLOQQTALHBMF-CLHRFOAPSA-N. The full InChI is InChI=1S/C48H80O18/c1-22-31(54)37(65-42-38(34(57)33(56)27(18-49)63-42)66-40-35(58)32(55)25(52)19-61-40)36(59)41(62-22)64-30-10-11-44(4)28(45(30,5)20-50)9-12-46(6)39(44)26(60-8)15-23-24-16-43(2,3)13-14-48(24,21-51)29(53)17-47(23,46)7/h15,22,24-42,49-59H,9-14,16-21H2,1-8H3/t22-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37-,38+,39+,40+,41+,42+,44+,45-,46+,47+,48-/m1/s1.

What are the key properties of (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 945.15 g/mol, XLogP of -0.15, 10 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-2-[(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-2-[[(3R,4S,4aS,6aS,6bR,8S,8aS,12aS,14S,14aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162983221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).