2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
PubChem CID: 163079052
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C29H35NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWHBDZKTABFTQX-MUQIVTCVSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -4.205 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.671 |
| Compound Name | 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 509.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 509.241 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 509.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.405313800000001 |
| Inchi | InChI=1S/C29H35NO7/c1-16(31)36-24(2,3)29(35)22(33)15-27(37-29)21(32)11-12-25(4)26(5)17(10-13-28(25,27)34)14-19-18-8-6-7-9-20(18)30-23(19)26/h6-9,17,30,34-35H,10-15H2,1-5H3/t17-,25+,26+,27+,28-,29+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)[C@@]1(C(=O)C[C@]2(O1)C(=O)CC[C@@]3([C@@]2(CC[C@H]4[C@]3(C5=C(C4)C6=CC=CC=C6N5)C)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Legendrei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persea Obovatifolia (Plant) Rel Props:Source_db:cmaup_ingredients