methyl 2-[(1S,2R,3R,4R,15R,16R,17R,18S,32R,34S,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate
PubChem CID: 10533915
Connections displayed (default: 10).
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| Compound Synonyms | CHEBI:66277, Q27134818 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 316.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | GSBZVVMZYQMZBG-XMOOUNKUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 68.0 |
| Compound Name | methyl 2-[(1S,2R,3R,4R,15R,16R,17R,18S,32R,34S,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 961.322 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 961.322 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2110.0 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 961.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl 2-[(1S,2R,3R,4R,15R,16R,17R,18S,32R,34S,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.07389811764706 |
| Inchi | InChI=1S/C45H55NO22/c1-19-11-12-28(51)26(15-29(52)59-10)38(54)61-18-44-35(64-23(5)49)31(66-37(19)53)30-33(63-22(4)48)45(44)43(9,58)34(32(62-21(3)47)36(44)65-24(6)50)67-40(56)42(8,57)20(2)25-13-14-46-16-27(25)39(55)60-17-41(30,7)68-45/h13-14,16,19-20,26,30-36,57-58H,11-12,15,17-18H2,1-10H3/t19?,20?,26?,30-,31-,32+,33-,34+,35-,36+,41+,42?,43+,44-,45+/m1/s1 |
| Smiles | CC1CCC(=O)C(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(C(C6=C(C=NC=C6)C(=O)OC[C@@]4(O5)C)C)(C)O)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC |
| Xlogp | -0.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C45H55NO22 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients