Acetoxyverruculogen
PubChem CID: 101305707
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Acetoxyverruculogen, 81657-39-8, 5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 13-(acetyloxy)-1,10,10a,14,14a,15b-hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-, (5R-(5alpha,10alpha,10aalpha,13beta,14aalpha,15balpha))-, ((9R,14S,17S,19S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-16,22-dioxo-10,11-dioxa-8,15,21-triazahexacyclo(12.10.1.02,7.08,25.015,23.017,21)pentacosa-1(25),2(7),3,5-tetraen-19-yl) acetate, [(9R,14S,17S,19S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-16,22-dioxo-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraen-19-yl] acetate |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(9R,14S,17S,19S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-16,22-dioxo-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraen-19-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C29H35N3O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVIHNQHJZUQMBA-CSCOGZIDSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -2.452 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.063 |
| Compound Name | Acetoxyverruculogen |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 569.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 569.237 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 569.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.126827224390245 |
| Inchi | InChI=1S/C29H35N3O9/c1-14(2)9-22-31-19-10-16(38-6)7-8-18(19)23-24(31)21(12-28(4,5)41-40-22)32-26(35)20-11-17(39-15(3)33)13-30(20)27(36)29(32,37)25(23)34/h7-10,17,20-22,25,34,37H,11-13H2,1-6H3/t17-,20-,21-,22+,25-,29+/m0/s1 |
| Smiles | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6C[C@@H](CN6C(=O)[C@@]5([C@H]4O)O)OC(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients