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: 44134704
Connections displayed (default: 10).
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| Topological Polar Surface Area | 584.0 |
|---|---|
| Hydrogen Bond Donor Count | 22.0 |
| Heavy Atom Count | 101.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2290.0 |
| 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, 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| Prediction Hob | 0.0 |
| Molecular Formula | C64H102O37 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMURHKLFGRLVRW-UHFFFAOYSA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.967 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.802 |
| 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, 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1462.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1462.61 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1463.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 40.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3158549960396124 |
| Inchi | InChI=1S/C46H78O35.C18H24O2/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, 1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12-66H,2-11H2,1H3, 3,5,10,14-17,19-20H,2,4,6-9H2,1H3 |
| 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.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients