(3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C48H78O20 — CID 59617496

About (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 59617496) has the molecular formula C48H78O20 and a molecular weight of 975.13 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 59617496
• Molecular Formula: C48H78O20
• Molecular Weight: 975.13 g/mol
• Exact Mass: 974.51
• IUPAC Name: (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: C[C@H]1[C@H](O)C(C)(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)C(O)[C@@H]7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21CO
• InChI: InChI=1S/C48H78O20/c1-19-36(58)43(2,3)15-21-20-9-10-25-45(6)13-12-26(44(4,5)24(45)11-14-46(25,7)47(20,8)37(59)38(60)48(19,21)18-51)65-42-35(68-41-31(56)29(54)27(52)22(16-49)63-41)33(32(57)34(67-42)39(61)62)66-40-30(55)28(53)23(17-50)64-40/h9,19,21-38,40-42,49-60H,10-18H2,1-8H3,(H,61,62)/t19-,21?,22?,23+,24?,25?,26-,27-,28?,29-,30-,31?,32+,33-,34?,35?,36-,37-,38+,40-,41-,42+,45-,46+,47-,48-/m0/s1
• InChIKey: DMGVUVBDSYHPNL-PNTSUUMJSA-N
• XLogP: -1.50
• TPSA: 335.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.13
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

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 (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 59617496) is (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is C[C@H]1[C@H](O)C(C)(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)C(O)[C@@H]7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21CO.

What is the InChIKey of (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is DMGVUVBDSYHPNL-PNTSUUMJSA-N. The full InChI is InChI=1S/C48H78O20/c1-19-36(58)43(2,3)15-21-20-9-10-25-45(6)13-12-26(44(4,5)24(45)11-14-46(25,7)47(20,8)37(59)38(60)48(19,21)18-51)65-42-35(68-41-31(56)29(54)27(52)22(16-49)63-41)33(32(57)34(67-42)39(61)62)66-40-30(55)28(53)23(17-50)64-40/h9,19,21-38,40-42,49-60H,10-18H2,1-8H3,(H,61,62)/t19-,21?,22?,23+,24?,25?,26-,27-,28?,29-,30-,31?,32+,33-,34?,35?,36-,37-,38+,40-,41-,42+,45-,46+,47-,48-/m0/s1.

What are the key properties of (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 975.13 g/mol, XLogP of -1.50, 10 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10S,14bR)-7,8,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,9,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 59617496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).