(2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
C63H96O29 — CID 74763870
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESC/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)C(C)(C=O)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O
InChIInChI=1S/C63H96O29/c1-11-25(3)52(81)91-49-50(92-53(82)26(4)12-2)63(24-67)28(19-58(49,5)6)27-13-14-33-59(7)17-16-34(60(8,23-66)32(59)15-18-61(33,9)62(27,10)47(77)48(63)78)86-56-42(76)43(87-55-41(75)38(72)36(70)30(20-64)84-55)45(46(90-56)51(79)80)89-57-44(39(73)37(71)31(21-65)85-57)88-54-40(74)35(69)29(68)22-83-54/h11-13,23,28-50,54-57,64-65,67-78H,14-22,24H2,1-10H3,(H,79,80)/b25-11-,26-12-/t28?,29-,30-,31-,32?,33?,34+,35-,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,54+,55+,56-,57-,59+,60?,61-,62+,63+/m1/s1
InChIKeyFGLQSHYNRLSPJB-UWYKMAOUSA-N
MW1317.43 g/mol
LogP-2.73
Rot. Bonds17
About (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
(2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 74763870) has the molecular formula C63H96O29 and a molecular weight of 1317.43 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
|---|---|
| PubChem CID | 74763870 |
| Molecular Formula | C63H96O29 |
| Molecular Weight | 1317.43 g/mol |
| Exact Mass | 1316.60 |
| IUPAC Name | (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES | C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)C(C)(C=O)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O |
| InChI | InChI=1S/C63H96O29/c1-11-25(3)52(81)91-49-50(92-53(82)26(4)12-2)63(24-67)28(19-58(49,5)6)27-13-14-33-59(7)17-16-34(60(8,23-66)32(59)15-18-61(33,9)62(27,10)47(77)48(63)78)86-56-42(76)43(87-55-41(75)38(72)36(70)30(20-64)84-55)45(46(90-56)51(79)80)89-57-44(39(73)37(71)31(21-65)85-57)88-54-40(74)35(69)29(68)22-83-54/h11-13,23,28-50,54-57,64-65,67-78H,14-22,24H2,1-10H3,(H,79,80)/b25-11-,26-12-/t28?,29-,30-,31-,32?,33?,34+,35-,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,54+,55+,56-,57-,59+,60?,61-,62+,63+/m1/s1 |
| InChIKey | FGLQSHYNRLSPJB-UWYKMAOUSA-N |
| XLogP | -2.73 |
| TPSA | 464.03 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1317.43 |
| LogP ≤ 5 | -2.73 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', '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 (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 74763870) is (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)C(C)(C=O)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O.
What is the InChIKey of (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is FGLQSHYNRLSPJB-UWYKMAOUSA-N. The full InChI is InChI=1S/C63H96O29/c1-11-25(3)52(81)91-49-50(92-53(82)26(4)12-2)63(24-67)28(19-58(49,5)6)27-13-14-33-59(7)17-16-34(60(8,23-66)32(59)15-18-61(33,9)62(27,10)47(77)48(63)78)86-56-42(76)43(87-55-41(75)38(72)36(70)30(20-64)84-55)45(46(90-56)51(79)80)89-57-44(39(73)37(71)31(21-65)85-57)88-54-40(74)35(69)29(68)22-83-54/h11-13,23,28-50,54-57,64-65,67-78H,14-22,24H2,1-10H3,(H,79,80)/b25-11-,26-12-/t28?,29-,30-,31-,32?,33?,34+,35-,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,54+,55+,56-,57-,59+,60?,61-,62+,63+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1317.43 g/mol, XLogP of -2.73, 17 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 74763870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 74763870 — identifiers, structure, computed properties (public domain)
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