[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5S,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 102061615
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 512.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))))))))))))O))O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O |
| Heavy Atom Count | 97.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2750.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 40.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5S,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C65H106O32 |
| Scaffold Graph Node Bond Level | O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2 |
| Inchi Key | ZMXMZAWKRXPNCN-LYVTYZDTSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | virgaureasaponin 2 |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@H](C)OC(C)=O |
| Compound Name | [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] (4aR,5S,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Exact Mass | 1398.67 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1398.67 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 40.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C65H106O32/c1-23-35(72)39(76)43(80)54(87-23)93-49-29(70)21-86-53(46(49)83)92-48-25(3)89-55(45(82)42(48)79)95-51-41(78)36(73)24(2)88-58(51)97-59(85)65-15-14-60(4,5)16-27(65)26-10-11-33-61(6)17-28(69)52(62(7,22-68)32(61)12-13-63(33,8)64(26,9)18-34(65)71)96-57-47(84)50(38(75)31(20-67)91-57)94-56-44(81)40(77)37(74)30(19-66)90-56/h10,23-25,27-58,66-84H,11-22H2,1-9H3/t23-,24+,25-,27-,28-,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-,54-,55-,56-,57-,58-,61-,62-,63+,64+,65+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H]([C@H](O[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@@H]6O)C)(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)(C)C)C)O)O)C)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Reference:ISBN:9788185042138