[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbutanoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 145968011
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| Compound Synonyms | CHEMBL4218680 |
|---|---|
| Topological Polar Surface Area | 300.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbutanoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C50H63NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFXGUURXLRDKBF-URSGQQSGSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.452 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.542 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbutanoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 981.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 981.399 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 982.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.721017542857147 |
| Inchi | InChI=1S/C50H63NO19/c1-23(25(3)52)43(60)51-35(28-15-11-9-12-16-28)37(57)45(62)67-31-20-50(63)42(69-44(61)29-17-13-10-14-18-29)40-48(8,41(59)39(66-26(4)53)34(24(31)2)47(50,6)7)32(19-33-49(40,22-65-33)70-27(5)54)68-46-38(58)36(56)30(55)21-64-46/h9-18,23,25,30-33,35-40,42,46,52,55-58,63H,19-22H2,1-8H3,(H,51,60)/t23?,25?,30-,31+,32+,33-,35+,36+,37-,38-,39-,40+,42+,46+,48-,49+,50-/m1/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C(C)C(C)O)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients