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

C50H76O21 — CID 162891495

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

(2R,3R,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 162891495) has the molecular formula C50H76O21 and a molecular weight of 1013.14 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,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,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162891495
• Molecular Formula: C50H76O21
• Molecular Weight: 1013.14 g/mol
• Exact Mass: 1012.49
• IUPAC Name: (2R,3R,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)O[C@H]1C[C@](C)(C(=O)O)C[C@H]2[C@H]3C=C[C@@H]4[C@]5(C)C[C@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]6O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)CC(C)(C)[C@H]5CC[C@@]4(C)[C@@]3(C)CC[C@@]12C
• InChI: InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-22-16-45(3,4)25-12-13-50(9)26(48(25,7)17-22)11-10-23-24-18-46(5,44(63)64)19-27(66-21(2)51)47(24,6)14-15-49(23,50)8/h10-11,20,22-38,41-43,52-58H,12-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/t20-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37-,38+,41+,42-,43+,46+,47+,48+,49-,50+/m0/s1
• InChIKey: GUQRPJIGNVZDMJ-YJBCGFAESA-N
• XLogP: 1.32
• TPSA: 335.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.14
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,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,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 162891495) is (2R,3R,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,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,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,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,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is CC(=O)O[C@H]1C[C@](C)(C(=O)O)C[C@H]2[C@H]3C=C[C@@H]4[C@]5(C)C[C@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]6O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)CC(C)(C)[C@H]5CC[C@@]4(C)[C@@]3(C)CC[C@@]12C.

What is the InChIKey of (2R,3R,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,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 GUQRPJIGNVZDMJ-YJBCGFAESA-N. The full InChI is InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-22-16-45(3,4)25-12-13-50(9)26(48(25,7)17-22)11-10-23-24-18-46(5,44(63)64)19-27(66-21(2)51)47(24,6)14-15-49(23,50)8/h10-11,20,22-38,41-43,52-58H,12-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/t20-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37-,38+,41+,42-,43+,46+,47+,48+,49-,50+/m0/s1.

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

(2R,3R,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,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 1013.14 g/mol, XLogP of 1.32, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,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 162891495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).