(4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C53H86O20 — CID 163021330

About (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 163021330) has the molecular formula C53H86O20 and a molecular weight of 1043.25 g/mol. Its IUPAC name is (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 163021330
• Molecular Formula: C53H86O20
• Molecular Weight: 1043.25 g/mol
• Exact Mass: 1042.57
• IUPAC Name: (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@H]3[C@@H](O)[C@H](O[C@H]4CC[C@]5(C)[C@H](CC[C@]6(C)[C@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7(C(=O)O)CC[C@@]56C)C4(C)C)OC[C@@H]3O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C53H86O20/c1-23-32(56)34(58)36(60)44(67-23)72-41-28(21-54)69-46(42(38(41)62)73-45-37(61)35(59)33(57)24(2)68-45)71-40-27(55)22-66-43(39(40)63)70-31-13-14-50(7)29(49(31,5)6)12-15-52(9)30(50)11-10-25-26-20-48(3,4)16-18-53(26,47(64)65)19-17-51(25,52)8/h10,23-24,26-46,54-63H,11-22H2,1-9H3,(H,64,65)/t23-,24-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,43+,44+,45-,46+,50-,51+,52-,53-/m1/s1
• InChIKey: MQLAOCBEOPTFHR-PRKAXZPWSA-N
• XLogP: 1.22
• TPSA: 313.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.25
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	11
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 (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 163021330) is (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@H]3[C@@H](O)[C@H](O[C@H]4CC[C@]5(C)[C@H](CC[C@]6(C)[C@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7(C(=O)O)CC[C@@]56C)C4(C)C)OC[C@@H]3O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is MQLAOCBEOPTFHR-PRKAXZPWSA-N. The full InChI is InChI=1S/C53H86O20/c1-23-32(56)34(58)36(60)44(67-23)72-41-28(21-54)69-46(42(38(41)62)73-45-37(61)35(59)33(57)24(2)68-45)71-40-27(55)22-66-43(39(40)63)70-31-13-14-50(7)29(49(31,5)6)12-15-52(9)30(50)11-10-25-26-20-48(3,4)16-18-53(26,47(64)65)19-17-51(25,52)8/h10,23-24,26-46,54-63H,11-22H2,1-9H3,(H,64,65)/t23-,24-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,43+,44+,45-,46+,50-,51+,52-,53-/m1/s1.

What are the key properties of (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 1043.25 g/mol, XLogP of 1.22, 10 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aS,6aR,6bR,8aS,10S,12aS,14bS)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 163021330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).