[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
PubChem CID: 5469231
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| Compound Synonyms | Wilfoside C1N, NSC684429, CHEMBL1997757, NSC-684429, [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | COCCCO[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/CC)C))C)))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C))))))OCC6OCCCOC))CCO6)C))OCCCOC))CCO6)C))OCCCOC))CCO6)C))O)))))))))))))))))C |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H90O19 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUDOHRCAEPBFBO-JBSPSKQRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8928571428571429 |
| Logs | -4.703 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.106 |
| Synonyms | wilfoside c1n |
| Esol Class | Poorly soluble |
| Functional Groups | C/C(C)=C/C(=O)OC, CC(C)=O, CC=C(C)C, CO, COC, COC(C)OC |
| Compound Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1066.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1066.61 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1067.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.9120653999999995 |
| Inchi | InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)67-45/h15,21,28,30-33,36-42,44-51,59-62H,16-20,22-27H2,1-14H3/b29-21+/t30?,31?,32?,33?,36-,37?,38?,39?,40?,41+,42+,44?,45?,46?,47?,48?,49?,50?,51?,52-,53+,54+,55-,56+/m0/s1 |
| Smiles | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)C)C)C)OC)O |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all