(3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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

C63H102O31 — CID 101439873

About (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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

(3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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 101439873) has the molecular formula C63H102O31 and a molecular weight of 1355.48 g/mol. Its IUPAC name is (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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: (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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: 101439873
• Molecular Formula: C63H102O31
• Molecular Weight: 1355.48 g/mol
• Exact Mass: 1354.64
• IUPAC Name: (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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]3[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5[C@H](O)C[C@]6(C)[C@H]7CC=C8[C@@H]9CC(C)(C)[C@@H](O)C[C@]9(C(=O)O)CC[C@@]8(C)[C@]7(C)CC[C@H]6C5(C)C)O[C@H](CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)OC[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C63H102O31/c1-23-35(70)39(74)43(78)54(86-23)93-48-40(75)38(73)29(18-64)87-55(48)91-47-31(89-51-41(76)36(71)27(67)20-83-51)22-85-53(45(47)80)92-49-44(79)46(90-52-42(77)37(72)28(68)21-84-52)30(19-65)88-56(49)94-50-26(66)16-60(6)32(59(50,4)5)11-12-62(8)33(60)10-9-24-25-15-58(2,3)34(69)17-63(25,57(81)82)14-13-61(24,62)7/h9,23,25-56,64-80H,10-22H2,1-8H3,(H,81,82)/t23-,25-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51-,52-,53-,54-,55-,56-,60-,61+,62+,63+/m0/s1
• InChIKey: HKVJFZAKEXSTFO-UAJKNKGRSA-N
• XLogP: -4.93
• TPSA: 491.97 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.48
LogP ≤ 5	-4.93
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

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 (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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 (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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 101439873) is (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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 (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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 (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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]3[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5[C@H](O)C[C@]6(C)[C@H]7CC=C8[C@@H]9CC(C)(C)[C@@H](O)C[C@]9(C(=O)O)CC[C@@]8(C)[C@]7(C)CC[C@H]6C5(C)C)O[C@H](CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)OC[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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 HKVJFZAKEXSTFO-UAJKNKGRSA-N. The full InChI is InChI=1S/C63H102O31/c1-23-35(70)39(74)43(78)54(86-23)93-48-40(75)38(73)29(18-64)87-55(48)91-47-31(89-51-41(76)36(71)27(67)20-83-51)22-85-53(45(47)80)92-49-44(79)46(90-52-42(77)37(72)28(68)21-84-52)30(19-65)88-56(49)94-50-26(66)16-60(6)32(59(50,4)5)11-12-62(8)33(60)10-9-24-25-15-58(2,3)34(69)17-63(25,57(81)82)14-13-61(24,62)7/h9,23,25-56,64-80H,10-22H2,1-8H3,(H,81,82)/t23-,25-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51-,52-,53-,54-,55-,56-,60-,61+,62+,63+/m0/s1.

What are the key properties of (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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?

(3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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 1355.48 g/mol, XLogP of -4.93, 15 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,11-dihydroxy-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 101439873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).