[(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate

C65H106O29 — CID 121279391

About [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate

[(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate (PubChem CID 121279391) has the molecular formula C65H106O29 and a molecular weight of 1351.53 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 121279391
• Molecular Formula: C65H106O29
• Molecular Weight: 1351.53 g/mol
• Exact Mass: 1350.68
• IUPAC Name: [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)OC1[C@H](O)C(CO[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)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(COC6OC(CO)[C@@H](O)[C@@H](O)C6O)[C@@H](O)C(O)[C@@H]5O[C@@H]5OC(C)[C@H](O)C(O)[C@@H]5O)CC[C@]34C)C2(C)C)[C@H]1O
• InChI: InChI=1S/C65H106O29/c1-11-26(2)54(83)93-50-41(72)33(24-85-56-47(78)44(75)39(70)31(22-67)89-56)90-58(49(50)80)92-36-15-16-62(8)34(61(36,6)7)14-17-64(10)35(62)13-12-28-29-20-60(4,5)52(81)53(82)65(29,19-18-63(28,64)9)25-86-59-51(94-57-48(79)42(73)37(68)27(3)87-57)45(76)40(71)32(91-59)23-84-55-46(77)43(74)38(69)30(21-66)88-55/h11-12,27,29-53,55-59,66-82H,13-25H2,1-10H3/b26-11+/t27?,29?,30?,31?,32?,33?,34?,35?,36-,37-,38+,39+,40+,41+,42?,43+,44?,45?,46?,47-,48-,49-,50?,51-,52-,53-,55?,56+,57-,58-,59+,62-,63+,64+,65-/m0/s1
• InChIKey: WKSBRIPQQJDVOR-UXGSEXKXSA-N
• XLogP: -3.25
• TPSA: 462.51 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.53
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'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,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate (CID 121279391) is [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1[C@H](O)C(CO[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)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(COC6OC(CO)[C@@H](O)[C@@H](O)C6O)[C@@H](O)C(O)[C@@H]5O[C@@H]5OC(C)[C@H](O)C(O)[C@@H]5O)CC[C@]34C)C2(C)C)[C@H]1O.

What is the InChIKey of [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate?

The InChIKey is WKSBRIPQQJDVOR-UXGSEXKXSA-N. The full InChI is InChI=1S/C65H106O29/c1-11-26(2)54(83)93-50-41(72)33(24-85-56-47(78)44(75)39(70)31(22-67)89-56)90-58(49(50)80)92-36-15-16-62(8)34(61(36,6)7)14-17-64(10)35(62)13-12-28-29-20-60(4,5)52(81)53(82)65(29,19-18-63(28,64)9)25-86-59-51(94-57-48(79)42(73)37(68)27(3)87-57)45(76)40(71)32(91-59)23-84-55-46(77)43(74)38(69)30(21-66)88-55/h11-12,27,29-53,55-59,66-82H,13-25H2,1-10H3/b26-11+/t27?,29?,30?,31?,32?,33?,34?,35?,36-,37-,38+,39+,40+,41+,42?,43+,44?,45?,46?,47-,48-,49-,50?,51-,52-,53-,55?,56+,57-,58-,59+,62-,63+,64+,65-/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate?

[(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate has a molecular weight of 1351.53 g/mol, XLogP of -3.25, 17 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[(3S,6aR,6bS,8aR,9R,10R,14bR)-8a-[[(2R,3S,5S)-4,5-dihydroxy-6-[[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3S,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-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 121279391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).