butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate

C51H82O18 — CID 162941956

About butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate

butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 162941956) has the molecular formula C51H82O18 and a molecular weight of 983.20 g/mol. Its IUPAC name is butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 162941956
• Molecular Formula: C51H82O18
• Molecular Weight: 983.20 g/mol
• Exact Mass: 982.55
• IUPAC Name: butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
• SMILES: CCCCOC(=O)[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C51H82O18/c1-9-10-21-63-41(61)40-39(67-42-36(58)32(54)27(53)24-64-42)35(57)38(60)44(68-40)66-31-14-15-48(6)29(47(31,4)5)13-16-50(8)30(48)12-11-25-26-22-46(2,3)17-19-51(26,20-18-49(25,50)7)45(62)69-43-37(59)34(56)33(55)28(23-52)65-43/h11,26-40,42-44,52-60H,9-10,12-24H2,1-8H3/t26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+,38+,39-,40+,42-,43-,44-,48-,49-,50-,51-/m0/s1
• InChIKey: YGPYPTSYZJSLSU-YKZYZQFUSA-N
• XLogP: 2.13
• TPSA: 280.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.20
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate (CID 162941956) is butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate is CCCCOC(=O)[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)CC[C@@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is YGPYPTSYZJSLSU-YKZYZQFUSA-N. The full InChI is InChI=1S/C51H82O18/c1-9-10-21-63-41(61)40-39(67-42-36(58)32(54)27(53)24-64-42)35(57)38(60)44(68-40)66-31-14-15-48(6)29(47(31,4)5)13-16-50(8)30(48)12-11-25-26-22-46(2,3)17-19-51(26,20-18-49(25,50)7)45(62)69-43-37(59)34(56)33(55)28(23-52)65-43/h11,26-40,42-44,52-60H,9-10,12-24H2,1-8H3/t26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+,38+,39-,40+,42-,43-,44-,48-,49-,50-,51-/m0/s1.

What are the key properties of butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?

butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 983.20 g/mol, XLogP of 2.13, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2R,3S,4R,5R,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aS,14aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 162941956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).