[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[2,3-dihydroxy-5-[[(10S,11S,12R,15R)-3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxybenzoate
PubChem CID: 16169195
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 744.0 |
| Hydrogen Bond Donor Count | 25.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C1)C1CCCC(CC2CCCCC2C(C)CC2CC3CCC(C)C4CCCCC4C4CCCCC4C(C)CC3C3CC(C)C4CCCCC4C4CCCCC4C(C)CC23)C1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCO[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19OC=O)cccO)ccc6)Occcccc6O))O))O)))C=O)O[C@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O)))))))))))))))))O))))))))O)))))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 112.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1COC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C1)C1CCCC(OC2CCCCC2C(O)OC2OC3COC(O)C4CCCCC4C4CCCCC4C(O)OC3C3OC(O)C4CCCCC4C4CCCCC4C(O)OC23)C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3440.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[2,3-dihydroxy-5-[[(10S,11S,12R,15R)-3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C68H48O44 |
| Scaffold Graph Node Bond Level | O=C(OC1COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1)c1cccc(Oc2ccccc2C(=O)OC2OC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC3C3OC(=O)c4ccccc4-c4ccccc4C(=O)OC23)c1 |
| Inchi Key | BNKSPYAMWLMCHP-LWUVUOPPSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | laevigatin d |
| Functional Groups | CO, COC(C)O, cC(=O)OC, cC(=O)O[C@H](C)OC, cO, cOc |
| Compound Name | [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[2,3-dihydroxy-5-[[(10S,11S,12R,15R)-3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxybenzoate |
| Exact Mass | 1568.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1568.15 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1569.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C68H48O44/c69-20-1-12(59(93)109-56-52(92)54-29(105-67(56)101)10-102-60(94)13-3-21(70)38(78)45(85)31(13)33-15(62(96)107-54)5-23(72)40(80)47(33)87)2-28(37(20)77)104-53-19(9-27(76)44(84)51(53)91)66(100)112-68-58-57(110-64(98)17-7-25(74)42(82)49(89)35(17)36-18(65(99)111-58)8-26(75)43(83)50(36)90)55-30(106-68)11-103-61(95)14-4-22(71)39(79)46(86)32(14)34-16(63(97)108-55)6-24(73)41(81)48(34)88/h1-9,29-30,52,54-58,67-92,101H,10-11H2/t29-,30-,52+,54-,55-,56-,57+,58-,67?,68-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O[C@@H]6[C@H]([C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC6O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145