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

C56H82O22 — CID 163001450

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

(2R,3R,4R,5R,6R)-6-[[(3S,4aS,6aS,6aR,6bR,8aS,9R,11S,14aS,14bS)-14b-formyl-9-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 163001450) has the molecular formula C56H82O22 and a molecular weight of 1107.25 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-6-[[(3S,4aS,6aS,6aR,6bR,8aS,9R,11S,14aS,14bS)-14b-formyl-9-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6R)-6-[[(3S,4aS,6aS,6aR,6bR,8aS,9R,11S,14aS,14bS)-14b-formyl-9-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 163001450
• Molecular Formula: C56H82O22
• Molecular Weight: 1107.25 g/mol
• Exact Mass: 1106.53
• IUPAC Name: (2R,3R,4R,5R,6R)-6-[[(3S,4aS,6aS,6aR,6bR,8aS,9R,11S,14aS,14bS)-14b-formyl-9-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: COc1cc(C(=O)O[C@@H]2C[C@](C)(CO)C=C3[C@H]4CC[C@@H]5[C@@]6(C=O)CC[C@H](O[C@@H]7O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]7O[C@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]32C)cc(OC)c1O
• InChI: InChI=1S/C56H82O22/c1-25-36(60)39(63)42(66)48(73-25)77-44-37(61)29(59)22-72-49(44)78-45-41(65)40(64)43(46(67)68)76-50(45)75-34-13-15-56(24-58)32(51(34,2)3)12-14-55(7)33(56)11-10-27-28-20-52(4,23-57)21-35(53(28,5)16-17-54(27,55)6)74-47(69)26-18-30(70-8)38(62)31(19-26)71-9/h18-20,24-25,27,29,32-37,39-45,48-50,57,59-66H,10-17,21-23H2,1-9H3,(H,67,68)/t25-,27+,29+,32-,33-,34-,35+,36+,37+,39+,40+,41+,42-,43+,44-,45+,48-,49+,50+,52+,53-,54+,55+,56+/m0/s1
• InChIKey: LZTRWBPIEBHLJP-YOEJXOIESA-N
• XLogP: 2.11
• TPSA: 336.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.25
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,5R,6R)-6-[[(3S,4aS,6aS,6aR,6bR,8aS,9R,11S,14aS,14bS)-14b-formyl-9-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5R,6R)-6-[[(3S,4aS,6aS,6aR,6bR,8aS,9R,11S,14aS,14bS)-14b-formyl-9-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 163001450) is (2R,3R,4R,5R,6R)-6-[[(3S,4aS,6aS,6aR,6bR,8aS,9R,11S,14aS,14bS)-14b-formyl-9-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2R,3R,4R,5R,6R)-6-[[(3S,4aS,6aS,6aR,6bR,8aS,9R,11S,14aS,14bS)-14b-formyl-9-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is COc1cc(C(=O)O[C@@H]2C[C@](C)(CO)C=C3[C@H]4CC[C@@H]5[C@@]6(C=O)CC[C@H](O[C@@H]7O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]7O[C@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]32C)cc(OC)c1O.

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

The InChIKey is LZTRWBPIEBHLJP-YOEJXOIESA-N. The full InChI is InChI=1S/C56H82O22/c1-25-36(60)39(63)42(66)48(73-25)77-44-37(61)29(59)22-72-49(44)78-45-41(65)40(64)43(46(67)68)76-50(45)75-34-13-15-56(24-58)32(51(34,2)3)12-14-55(7)33(56)11-10-27-28-20-52(4,23-57)21-35(53(28,5)16-17-54(27,55)6)74-47(69)26-18-30(70-8)38(62)31(19-26)71-9/h18-20,24-25,27,29,32-37,39-45,48-50,57,59-66H,10-17,21-23H2,1-9H3,(H,67,68)/t25-,27+,29+,32-,33-,34-,35+,36+,37+,39+,40+,41+,42-,43+,44-,45+,48-,49+,50+,52+,53-,54+,55+,56+/m0/s1.

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

(2R,3R,4R,5R,6R)-6-[[(3S,4aS,6aS,6aR,6bR,8aS,9R,11S,14aS,14bS)-14b-formyl-9-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1107.25 g/mol, XLogP of 2.11, 13 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6R)-6-[[(3S,4aS,6aS,6aR,6bR,8aS,9R,11S,14aS,14bS)-14b-formyl-9-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163001450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).