(2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

C53H82O24 — CID 154831700

About (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 154831700) has the molecular formula C53H82O24 and a molecular weight of 1103.21 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 154831700
• Molecular Formula: C53H82O24
• Molecular Weight: 1103.21 g/mol
• Exact Mass: 1102.52
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C[C@@H]1O[C@H](OC(=O)[C@@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@]5(C)C[C@@H](O)[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C53H82O24/c1-20-28(56)31(59)39(75-43-36(64)33(61)37(21(2)72-43)73-42-34(62)29(57)25(55)19-70-42)45(71-20)77-47(69)53-15-13-48(3,4)17-23(53)22-9-10-26-49(5)18-24(54)40(76-44-35(63)30(58)32(60)38(74-44)41(65)66)52(8,46(67)68)27(49)11-12-51(26,7)50(22,6)14-16-53/h9,20-21,23-40,42-45,54-64H,10-19H2,1-8H3,(H,65,66)(H,67,68)/t20-,21+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40+,42+,43+,44+,45+,49-,50-,51-,52+,53+/m0/s1
• InChIKey: ZGJXPMROEKLPPN-BCJPSNQRSA-N
• XLogP: -1.21
• TPSA: 388.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.21
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

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 (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 154831700) is (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@@H]1O[C@H](OC(=O)[C@@]23CCC(C)(C)C[C@@H]2C2=CC[C@H]4[C@]5(C)C[C@@H](O)[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ZGJXPMROEKLPPN-BCJPSNQRSA-N. The full InChI is InChI=1S/C53H82O24/c1-20-28(56)31(59)39(75-43-36(64)33(61)37(21(2)72-43)73-42-34(62)29(57)25(55)19-70-42)45(71-20)77-47(69)53-15-13-48(3,4)17-23(53)22-9-10-26-49(5)18-24(54)40(76-44-35(63)30(58)32(60)38(74-44)41(65)66)52(8,46(67)68)27(49)11-12-51(26,7)50(22,6)14-16-53/h9,20-21,23-40,42-45,54-64H,10-19H2,1-8H3,(H,65,66)(H,67,68)/t20-,21+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40+,42+,43+,44+,45+,49-,50-,51-,52+,53+/m0/s1.

What are the key properties of (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1103.21 g/mol, XLogP of -1.21, 10 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[[(2R,3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4-carboxy-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 154831700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).