methyl (1S,7S,8S,17R,28R,30S)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-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: 163044388
Connections displayed (default: 10).
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| Topological Polar Surface Area | 221.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,7S,8S,17R,28R,30S)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-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 | 2.6 |
| Molecular Formula | C31H23ClO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWKVKMGRGLNLIZ-XZUFWZIOSA-N |
| Fcsp3 | 0.3548387096774194 |
| Logs | -3.125 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.811 |
| Compound Name | methyl (1S,7S,8S,17R,28R,30S)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-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 | 638.083 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.083 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 639.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.807316333333336 |
| Inchi | InChI=1S/C31H23ClO13/c1-29-18-13-8(7-30(27(29)45-29)19(24(18)40)22(38)14-9(33)3-4-10(34)15(14)26(30)41)20(32)25-16(21(13)37)23(39)17-11(35)5-6-12(36)31(17,44-25)28(42)43-2/h3-4,12,18,27,33-34,36-39H,5-7H2,1-2H3/t12-,18-,27-,29-,30+,31+/m0/s1 |
| Smiles | C[C@]12[C@H]3C4=C(C[C@@]5([C@H]1O2)C(=C(C6=C(C=CC(=C6C5=O)O)O)O)C3=O)C(=C7C(=C4O)C(=C8C(=O)CC[C@@H]([C@]8(O7)C(=O)OC)O)O)Cl |
| 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