17,29-Dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.22,5.211,14.116,20.04,9.026,30]pentatriaconta-1(28),2,4,6,11,13,16,18,20(31),26,29,32,34-tridecaene-8-carbaldehyde
PubChem CID: 15549706
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.22,5.211,14.116,20.04,9.026,30]pentatriaconta-1(28),2,4,6,11,13,16,18,20(31),26,29,32,34-tridecaene-8-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C37H36N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANFCLBKOBMSSLU-UHFFFAOYSA-N |
| Fcsp3 | 0.2702702702702703 |
| Logs | -4.85 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.846 |
| Compound Name | 17,29-Dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.22,5.211,14.116,20.04,9.026,30]pentatriaconta-1(28),2,4,6,11,13,16,18,20(31),26,29,32,34-tridecaene-8-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.252 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 620.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1935393565217405 |
| Inchi | InChI=1S/C37H36N2O7/c1-38-12-11-23-16-33(44-3)36-27-17-25-26(18-31(27)43-2)34(45-4)19-39(20-40)28(25)13-21-5-8-24(9-6-21)46-32-15-22(7-10-30(32)41)14-29(38)35(23)37(36)42/h5-10,15-20,28-29,41-42H,11-14H2,1-4H3 |
| Smiles | CN1CCC2=CC(=C3C4=CC5=C(C=C4OC)C(=CN(C5CC6=CC=C(C=C6)OC7=C(C=CC(=C7)CC1C2=C3O)O)C=O)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isopyrum Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients