decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate

C52H86O14 — CID 6326120

About decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate

decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 6326120) has the molecular formula C52H86O14 and a molecular weight of 935.25 g/mol. Its IUPAC name is decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 6326120
• Molecular Formula: C52H86O14
• Molecular Weight: 935.25 g/mol
• Exact Mass: 934.60
• IUPAC Name: decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: CCCCCCCCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C52H86O14/c1-9-10-11-12-13-14-15-16-27-62-43(60)42-39(57)38(56)41(59)45(65-42)64-35-20-21-49(6)33(48(35,4)5)19-22-51(8)34(49)18-17-30-31-28-47(2,3)23-25-52(31,26-24-50(30,51)7)46(61)66-44-40(58)37(55)36(54)32(29-53)63-44/h17,31-42,44-45,53-59H,9-16,18-29H2,1-8H3/t31?,32-,33?,34?,35+,36-,37+,38+,39+,40-,41-,42+,44+,45-,49+,50?,51-,52+/m1/s1
• InChIKey: ZQZGNHIPULQVSN-PSDYVQPESA-N
• XLogP: 6.01
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.25
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate (CID 6326120) is decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate is CCCCCCCCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is ZQZGNHIPULQVSN-PSDYVQPESA-N. The full InChI is InChI=1S/C52H86O14/c1-9-10-11-12-13-14-15-16-27-62-43(60)42-39(57)38(56)41(59)45(65-42)64-35-20-21-49(6)33(48(35,4)5)19-22-51(8)34(49)18-17-30-31-28-47(2,3)23-25-52(31,26-24-50(30,51)7)46(61)66-44-40(58)37(55)36(54)32(29-53)63-44/h17,31-42,44-45,53-59H,9-16,18-29H2,1-8H3/t31?,32-,33?,34?,35+,36-,37+,38+,39+,40-,41-,42+,44+,45-,49+,50?,51-,52+/m1/s1.

What are the key properties of decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate?

decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 935.25 g/mol, XLogP of 6.01, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for decyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,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]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 6326120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).