[(2S)-1-[21-[(2S)-2-benzoyloxypropyl]-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl] benzoate
PubChem CID: 162985961
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S)-1-[21-[(2S)-2-benzoyloxypropyl]-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C43H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVAIOJUBWKAWFF-SFTDATJTSA-N |
| Fcsp3 | 0.2093023255813953 |
| Logs | -5.602 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.249 |
| Compound Name | [(2S)-1-[21-[(2S)-2-benzoyloxypropyl]-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 742.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.501490054545457 |
| Inchi | InChI=1S/C43H34O12/c1-20(54-42(48)22-11-7-5-8-12-22)15-24-30-31-25(16-21(2)55-43(49)23-13-9-6-10-14-23)41(51-4)39(47)33-27(45)18-29-35(37(31)33)34-28(52-19-53-29)17-26(44)32(36(30)34)38(46)40(24)50-3/h5-14,17-18,20-21,46-47H,15-16,19H2,1-4H3/t20-,21-/m0/s1 |
| Smiles | C[C@@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@H](C)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Source_db:cmaup_ingredients