CID 10581718
PubChem CID: 10581718
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| Compound Synonyms | Triptonine A, CHEBI:66276, Q27134816, Methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21S,22R,32R,34S,35S)-2,16,17,35-tetraacetyloxy-34-hydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-24-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate |
|---|---|
| Topological Polar Surface Area | 296.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21S,22R,32R,34S,35S)-2,16,17,35-tetraacetyloxy-34-hydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-24-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C45H55NO21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHLDKPNDMMVFDQ-OFWWAFBUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.142 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.756 |
| Compound Name | CID 10581718 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 945.327 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 945.327 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 945.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5867788567164185 |
| Inchi | InChI=1S/C45H55NO21/c1-19-13-14-28(51)27(16-29(52)58-10)41(56)60-18-44-36(63-24(6)49)32(65-38(19)53)30-34(62-23(5)48)45(44)43(9,57)35(33(61-22(4)47)37(44)64-25(7)50)66-39(54)21(3)20(2)31-26(12-11-15-46-31)40(55)59-17-42(30,8)67-45/h11-12,15,19-21,27,30,32-37,57H,13-14,16-18H2,1-10H3/t19-,20+,21-,27+,30+,32+,33-,34+,35-,36+,37-,42-,43-,44+,45-/m0/s1 |
| Smiles | C[C@H]1CCC(=O)[C@H](C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25[C@@]([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)[C@H]([C@H](C6=C(C=CC=N6)C(=O)OC[C@@]4(O5)C)C)C)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients