Periplocoside A
PubChem CID: 163942
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| Compound Synonyms | Periplocoside A, 114828-46-5 |
|---|---|
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 99.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-hydroxy-2-[6-[6-[6-[7-[1-[17-hydroxy-3-[(4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl)oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C72H114O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTMAZVHPRZLMEU-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -5.098 |
| Rotatable Bond Count | 21.0 |
| Logd | 4.846 |
| Compound Name | Periplocoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1410.75 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1410.75 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1411.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.809997399999997 |
| Inchi | InChI=1S/C72H114O27/c1-34-26-48(77-12)59(75)67(84-34)92-44-20-23-69(10)43(27-44)18-19-45-46(69)21-24-70(11)47(45)22-25-72(70,76)41(8)90-54-31-52-64(39(6)88-54)98-99-71(33-83-52)32-53(81-16)63(40(7)97-71)95-57-29-50(79-14)61(37(4)86-57)93-55-28-49(78-13)60(36(3)85-55)94-56-30-51(80-15)62(38(5)87-56)96-68-66(91-42(9)73)65(82-17)58(74)35(2)89-68/h18,26,34-41,44-47,49-58,60-68,74,76H,19-25,27-33H2,1-17H3 |
| Smiles | CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)OC(=O)C)OC)OC)OC)OC)CO7)O)C)C)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients