[(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5321204
Connections displayed (default: 10).
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| Topological Polar Surface Area | 178.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C41H53NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANDFUFYTIKMZJO-WKQJMUKVSA-N |
| Fcsp3 | 0.5853658536585366 |
| Logs | -3.802 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.251 |
| Compound Name | [(1S,3R,5S,7S,8S,9R,13R,14R)-7,9,13,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3R)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 767.352 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 767.352 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 767.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1014150727272725 |
| Inchi | InChI=1S/C41H53NO13/c1-20-28-18-29-36(52-24(5)45)35(51-23(4)44)21(2)32(40(29,8)9)34(48)38(54-26(7)47)41(28,10)31(50-22(3)43)19-30(20)55-39(49)37(53-25(6)46)33(42(11)12)27-16-14-13-15-17-27/h13-17,28-31,33,35-38H,1,18-19H2,2-12H3/t28-,29-,30+,31+,33-,35-,36-,37-,38+,41+/m1/s1 |
| Smiles | CC1=C2C(=O)[C@@H]([C@]3([C@H](C[C@@H](C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)[C@@H]([C@@H](C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients