(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C55H88O23 — CID 121458541

About (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 121458541) has the molecular formula C55H88O23 and a molecular weight of 1117.29 g/mol. Its IUPAC name is (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 121458541
• Molecular Formula: C55H88O23
• Molecular Weight: 1117.29 g/mol
• Exact Mass: 1116.57
• IUPAC Name: (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)C6O)C5O[C@@H]5OC(CO)[C@H](O)[C@@H](O)C5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C55H88O23/c1-22(2)45(69)77-42-43(78-46(70)23(3)4)55(21-57)25(18-50(42,5)6)24-12-13-29-52(9)16-15-30(51(7,8)28(52)14-17-53(29,10)54(24,11)40(65)41(55)66)73-49-39(76-48-35(63)33(61)32(60)27(19-56)72-48)37(36(64)38(75-49)44(67)68)74-47-34(62)31(59)26(58)20-71-47/h12,22-23,25-43,47-49,56-66H,13-21H2,1-11H3,(H,67,68)/t25?,26-,27?,28?,29?,30+,31-,32+,33-,34?,35?,36+,37-,38?,39?,40+,41-,42+,43+,47+,48+,49-,52+,53-,54+,55+/m1/s1
• InChIKey: AQPVBIZQSCCRIJ-HIQDRGHBSA-N
• XLogP: -0.36
• TPSA: 367.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.29
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	12
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 (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 121458541) is (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)C6O)C5O[C@@H]5OC(CO)[C@H](O)[C@@H](O)C5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O.

What is the InChIKey of (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is AQPVBIZQSCCRIJ-HIQDRGHBSA-N. The full InChI is InChI=1S/C55H88O23/c1-22(2)45(69)77-42-43(78-46(70)23(3)4)55(21-57)25(18-50(42,5)6)24-12-13-29-52(9)16-15-30(51(7,8)28(52)14-17-53(29,10)54(24,11)40(65)41(55)66)73-49-39(76-48-35(63)33(61)32(60)27(19-56)72-48)37(36(64)38(75-49)44(67)68)74-47-34(62)31(59)26(58)20-71-47/h12,22-23,25-43,47-49,56-66H,13-21H2,1-11H3,(H,67,68)/t25?,26-,27?,28?,29?,30+,31-,32+,33-,34?,35?,36+,37-,38?,39?,40+,41-,42+,43+,47+,48+,49-,52+,53-,54+,55+/m1/s1.

What are the key properties of (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1117.29 g/mol, XLogP of -0.36, 13 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 121458541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).