[(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate

C67H114O29 — CID 89138272

About [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate

[(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate (PubChem CID 89138272) has the molecular formula C67H114O29 and a molecular weight of 1383.62 g/mol. Its IUPAC name is [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 89138272
• Molecular Formula: C67H114O29
• Molecular Weight: 1383.62 g/mol
• Exact Mass: 1382.74
• IUPAC Name: [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)OC1C(O)[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)[C@@H](O)[C@H](O)[C@]5(CO[C@@H]5OC(COC(C)OC(CO)[C@@H](O)C(O)CO)[C@@H](O)C(O)C5O[C@@H]5OC(C)[C@H](O)C(O)C5O)CC[C@]34C)C2(C)C)OC(COC(C)OC(CO)[C@@H](O)C(O)CO)[C@H]1O
• InChI: InChI=1S/C67H114O29/c1-13-30(2)58(85)95-54-49(78)41(28-87-33(5)91-39(26-71)47(76)37(73)24-69)92-60(53(54)82)94-44-17-18-64(10)42(63(44,8)9)16-19-66(12)43(64)15-14-34-35-22-62(6,7)56(83)57(84)67(35,21-20-65(34,66)11)29-88-61-55(96-59-52(81)50(79)45(74)31(3)89-59)51(80)48(77)40(93-61)27-86-32(4)90-38(25-70)46(75)36(72)23-68/h13-14,31-33,35-57,59-61,68-84H,15-29H2,1-12H3/b30-13+/t31?,32?,33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48+,49+,50?,51?,52?,53?,54?,55?,56-,57-,59-,60-,61+,64-,65+,66+,67-/m0/s1
• InChIKey: IMBUJVJDOMHFEW-CDNYENRKSA-N
• XLogP: -1.98
• TPSA: 462.51 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.62
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate (CID 89138272) is [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1C(O)[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)[C@@H](O)[C@H](O)[C@]5(CO[C@@H]5OC(COC(C)OC(CO)[C@@H](O)C(O)CO)[C@@H](O)C(O)C5O[C@@H]5OC(C)[C@H](O)C(O)C5O)CC[C@]34C)C2(C)C)OC(COC(C)OC(CO)[C@@H](O)C(O)CO)[C@H]1O.

What is the InChIKey of [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate?

The InChIKey is IMBUJVJDOMHFEW-CDNYENRKSA-N. The full InChI is InChI=1S/C67H114O29/c1-13-30(2)58(85)95-54-49(78)41(28-87-33(5)91-39(26-71)47(76)37(73)24-69)92-60(53(54)82)94-44-17-18-64(10)42(63(44,8)9)16-19-66(12)43(64)15-14-34-35-22-62(6,7)56(83)57(84)67(35,21-20-65(34,66)11)29-88-61-55(96-59-52(81)50(79)45(74)31(3)89-59)51(80)48(77)40(93-61)27-86-32(4)90-38(25-70)46(75)36(72)23-68/h13-14,31-33,35-57,59-61,68-84H,15-29H2,1-12H3/b30-13+/t31?,32?,33?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45-,46-,47-,48+,49+,50?,51?,52?,53?,54?,55?,56-,57-,59-,60-,61+,64-,65+,66+,67-/m0/s1.

What are the key properties of [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate?

[(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate has a molecular weight of 1383.62 g/mol, XLogP of -1.98, 27 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,5S)-4,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[1-[(3S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethoxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 89138272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).