[(3S,8S,9R,10R,12R,13S,14R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-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-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID: 101634856
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CCC5C=O)C))))))C)))))O))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O)))))))))))))))))C |
| Heavy Atom Count | 74.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-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-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H84O18 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 |
| Inchi Key | WVIFWIRUJXGCNY-QQVYAMJJSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | calotroposide f |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC, C[C@H](OC)OC, cC(=O)OC |
| Compound Name | [(3S,8S,9R,10R,12R,13S,14R)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-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-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate |
| Exact Mass | 1044.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1044.57 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1045.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H84O18/c1-29(57)37-19-22-56(61)54(37,7)43(71-52(59)34-15-13-12-14-16-34)28-42-53(6)20-18-36(23-35(53)17-21-55(42,56)60)70-44-25-39(63-9)49(31(3)67-44)73-46-27-41(65-11)51(33(5)69-46)74-47-26-40(64-10)50(32(4)68-47)72-45-24-38(62-8)48(58)30(2)66-45/h12-17,30-33,36-51,58,60-61H,18-28H2,1-11H3/t30-,31-,32-,33-,36+,37?,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48-,49-,50-,51-,53+,54+,55+,56-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)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)C)OC(=O)C9=CC=CC=C9)C)C)C)C)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Gigantea (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145