[(2S,4S,5S,5aS,6R,8R,9aR,10aS)-2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-[(3S)-3-(methylamino)-3-phenylpropanoyl]oxy-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
PubChem CID: 162923367
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,4S,5S,5aS,6R,8R,9aR,10aS)-2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-[(3S)-3-(methylamino)-3-phenylpropanoyl]oxy-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C43H53NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMACUXVMRMVDJW-UBWBMOTHSA-N |
| Fcsp3 | 0.5116279069767442 |
| Logs | -4.313 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.966 |
| Compound Name | [(2S,4S,5S,5aS,6R,8R,9aR,10aS)-2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-[(3S)-3-(methylamino)-3-phenylpropanoyl]oxy-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 759.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 759.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 759.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.113740745454546 |
| Inchi | InChI=1S/C43H53NO11/c1-24-31-22-43(41(6,7)50)23-34(51-26(3)45)25(2)37(43)38(55-40(49)30-18-14-11-15-19-30)39(53-28(5)47)42(31,8)35(52-27(4)46)21-33(24)54-36(48)20-32(44-9)29-16-12-10-13-17-29/h10-19,31-35,38-39,44,50H,1,20-23H2,2-9H3/t31-,32+,33-,34+,35-,38+,39-,42+,43+/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@H]([C@@]3([C@@H](C[C@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C[C@@H](C4=CC=CC=C4)NC)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients