methyl (1S,7S,8S,17R,28R,30R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate
PubChem CID: 163020209
Connections displayed (default: 10).
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| Topological Polar Surface Area | 241.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,7S,8S,17R,28R,30R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C31H23ClO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITQHDLVXISLMLJ-XCEFADKWSA-N |
| Fcsp3 | 0.3548387096774194 |
| Logs | -2.368 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.415 |
| Compound Name | methyl (1S,7S,8S,17R,28R,30R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.078 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 655.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.174720278260871 |
| Inchi | InChI=1S/C31H23ClO14/c1-44-28(43)31-12(37)5-4-11(36)17(31)23(40)16-21(38)13-8(20(32)25(16)45-31)6-29-19(24(41)18(13)30(7-33)27(29)46-30)22(39)14-9(34)2-3-10(35)15(14)26(29)42/h2-3,12,18,27,33-35,37-40H,4-7H2,1H3/t12-,18-,27+,29+,30-,31+/m0/s1 |
| Smiles | COC(=O)[C@@]12[C@H](CCC(=O)C1=C(C3=C(C4=C(C[C@@]56[C@@H]7[C@]([C@@H]4C(=O)C5=C(C8=C(C=CC(=C8C6=O)O)O)O)(O7)CO)C(=C3O2)Cl)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Source_db:cmaup_ingredients