2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-17-methoxy-1,20-dimethyl-3'-oxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,17-pentaene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
PubChem CID: 163195010
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-17-methoxy-1,20-dimethyl-3'-oxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,17-pentaene-16,5'-oxolane]-2'-yl]propan-2-yl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C30H37NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGNVJOIZPKHOCX-QGZFUCHHSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.305 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.924 |
| Compound Name | 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-17-methoxy-1,20-dimethyl-3'-oxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,17-pentaene-16,5'-oxolane]-2'-yl]propan-2-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 523.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 523.257 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 523.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.717644357894739 |
| Inchi | InChI=1S/C30H37NO7/c1-17(32)37-25(2,3)30(35)22(33)16-28(38-30)23(36-6)12-13-26(4)27(5)18(11-14-29(26,28)34)15-20-19-9-7-8-10-21(19)31-24(20)27/h7-10,12,18,31,34-35H,11,13-16H2,1-6H3/t18-,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)[C@@]1(C(=O)C[C@]2(O1)C(=CC[C@@]3([C@@]2(CC[C@H]4[C@]3(C5=C(C4)C6=CC=CC=C6N5)C)O)C)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Persea Obovatifolia (Plant) Rel Props:Source_db:cmaup_ingredients