5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-45-(3-hydroxypropoxy)-48-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,46,47,49-dodecol
PubChem CID: 44134705
Connections displayed (default: 10).
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| Topological Polar Surface Area | 543.0 |
|---|---|
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 81.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45-(3-hydroxypropoxy)-48-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,46,47,49-dodecol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -13.4 |
| Is Pains | False |
| Molecular Formula | C46H78O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIXJVBGFQZAXBV-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-45-(3-hydroxypropoxy)-48-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,46,47,49-dodecol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1190.43 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1190.43 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1191.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.9432109999999918 |
| Inchi | InChI=1S/C46H78O35/c1-12-20(55)40-68-13(5-48)32(12)75-41-26(61)25(60)37(18(10-53)69-41)81-46-39(67-4-2-3-47)31(66)38(19(11-54)74-46)80-45-30(65)24(59)36(17(9-52)73-45)79-44-29(64)23(58)35(16(8-51)72-44)78-43-28(63)22(57)34(15(7-50)71-43)77-42-27(62)21(56)33(76-40)14(6-49)70-42/h12-66H,2-11H2,1H3 |
| Smiles | CC1C(C2OC(C1OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(O2)C(O8)CO)O)O)O)O)O)O)O)O)O)OCCCO)O)O)CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients