Periplocoside D
PubChem CID: 3081654
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| Compound Synonyms | Periplocoside D, 116709-64-9 |
|---|---|
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[17-[1-[5'-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C70H112O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKEFEVSJQJDJAJ-UHFFFAOYSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -5.004 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.839 |
| Compound Name | Periplocoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1368.74 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1368.74 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1369.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.322267999999998 |
| Inchi | InChI=1S/C70H112O26/c1-33-25-46(75-11)57(72)65(82-33)89-42-19-22-67(9)41(26-42)17-18-43-44(67)20-23-68(10)45(43)21-24-70(68,74)40(8)88-52-30-50-63(38(6)86-52)95-96-69(32-81-50)31-51(79-15)62(39(7)94-69)92-55-28-48(77-13)60(36(4)84-55)90-53-27-47(76-12)59(35(3)83-53)91-54-29-49(78-14)61(37(5)85-54)93-66-58(73)64(80-16)56(71)34(2)87-66/h17,25,33-40,42-45,47-56,58-66,71,73-74H,18-24,26-32H2,1-16H3 |
| 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)O)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