(4aR,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

C52H84O21 — CID 163102554

About (4aR,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 163102554) has the molecular formula C52H84O21 and a molecular weight of 1045.22 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: 163102554
• Molecular Formula: C52H84O21
• Molecular Weight: 1045.22 g/mol
• Exact Mass: 1044.55
• IUPAC Name: (4aR,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@H]6OC[C@H](O)[C@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@](O)(CO)[C@@H]8O)[C@H]7O)[C@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1
• InChI: InChI=1S/C52H84O21/c1-46(2)14-16-51(45(63)64)17-15-49(6)24(25(51)18-46)8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-50(30,49)7)70-43-39(73-41-35(60)34(59)32(57)27(19-53)68-41)37(26(56)21-66-43)71-42-36(61)38(33(58)28(20-54)69-42)72-44-40(62)52(65,22-55)23-67-44/h8,25-44,53-62,65H,9-23H2,1-7H3,(H,63,64)/t25-,26+,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,48+,49+,50+,51-,52+/m1/s1
• InChIKey: RNHJWTZWGPZQOH-IILRFLGNSA-N
• XLogP: -0.19
• TPSA: 333.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.22
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 163102554) is (4aR,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@H]6OC[C@H](O)[C@H](O[C@H]7O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@](O)(CO)[C@@H]8O)[C@H]7O)[C@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1.

What is the InChIKey of (4aR,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 RNHJWTZWGPZQOH-IILRFLGNSA-N. The full InChI is InChI=1S/C52H84O21/c1-46(2)14-16-51(45(63)64)17-15-49(6)24(25(51)18-46)8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-50(30,49)7)70-43-39(73-41-35(60)34(59)32(57)27(19-53)68-41)37(26(56)21-66-43)71-42-36(61)38(33(58)28(20-54)69-42)72-44-40(62)52(65,22-55)23-67-44/h8,25-44,53-62,65H,9-23H2,1-7H3,(H,63,64)/t25-,26+,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,48+,49+,50+,51-,52+/m1/s1.

What are the key properties of (4aR,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 1045.22 g/mol, XLogP of -0.19, 12 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aR,6bS,8aR,10R,12aR,14bR)-10-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5R,6S)-4-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 163102554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).