(4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylic acid
PubChem CID: 21550613
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 472.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC(CC4CCCC(CC5CCCCC5CC5CCC6C(CCC7C6CCC6C8CCCCC8CCC67)C5)C4)CC3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@@H]O[C@H]O[C@H][C@H]O[C@@H]CO[C@H][C@@H][C@@H]6O))O))O[C@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C)))O[C@H][C@@H]OC[C@@H][C@H]6O))O))))O[C@H]CC[C@]C[C@@]6C)CO)))CC[C@@]C6CC=CC6C)CC[C@@]C6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))))))))))))O[C@@H][C@H][C@H]6O))O))CO[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))[C@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 94.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4CCOC(OC5CCCOC5OC5CCC6C(CCC7C6CCC6C8CCCCC8CCC67)C5)C4)OC3)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2640.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C64H104O30 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CO5)CCO4)CCC3C2C1 |
| Inchi Key | ZKVLLAKLFBZMOV-KPHFJPSVSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | sapindoside d |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4R,5S)-3-[(2S,3R,4R,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylic acid |
| Exact Mass | 1352.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1352.66 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1353.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C64H104O30/c1-25-36(68)42(74)46(78)52(86-25)84-22-31-40(72)44(76)51(94-54-47(79)43(75)39(71)30(20-65)88-54)57(89-31)90-32-23-85-53(45(77)41(32)73)92-49-37(69)26(2)87-55(48(49)80)93-50-38(70)29(67)21-83-56(50)91-35-12-13-60(5)33(61(35,6)24-66)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,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+,60+,61-,62?,63-,64+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)O[C@@H]3CO[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@@H]([C@H](CO[C@H]5O[C@H]6CC[C@]7(C([C@@]6(C)CO)CC[C@@]8(C7CC=C9C8(CC[C@@]1(C9CC(CC1)(C)C)C(=O)O)C)C)C)O)O)C)O)O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)O)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 Sapindus Mukorossi (Plant) Rel Props:Reference:ISBN:9788185042084