[(2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5319465
Connections displayed (default: 10).
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| Topological Polar Surface Area | 187.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C43H57NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVEPDRIMXHVKMP-PHKOGRSWSA-N |
| Fcsp3 | 0.6046511627906976 |
| Rotatable Bond Count | 18.0 |
| Compound Name | [(2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 811.378 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 811.378 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 811.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.099768124137932 |
| Inchi | InChI=1S/C43H57NO14/c1-21-31(52-23(3)45)19-30-37(54-25(5)47)35-22(2)32(58-41(51)39(56-27(7)49)36(44(12)13)29-17-15-14-16-18-29)20-33(53-24(4)46)43(35,11)40(57-28(8)50)38(55-26(6)48)34(21)42(30,9)10/h14-18,30-33,35-40H,2,19-20H2,1,3-13H3/t30?,31-,32-,33-,35-,36?,37+,38+,39+,40-,43+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients