[(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-hydroxy-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: 101634857
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCCC6)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 |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| 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-hydroxy-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 | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C49H72O15 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1 |
| Inchi Key | NOSAHRWCQMENMW-QCZVQURFSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | calotroposide g |
| 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-hydroxy-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 | 900.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 900.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 901.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C49H72O15/c1-26(50)33-17-20-49(54)47(33,6)38(62-45(52)30-13-11-10-12-14-30)25-37-46(5)18-16-32(21-31(46)15-19-48(37,49)53)61-39-23-35(56-8)43(28(3)59-39)64-41-24-36(57-9)44(29(4)60-41)63-40-22-34(55-7)42(51)27(2)58-40/h10-15,27-29,32-44,51,53-54H,16-25H2,1-9H3/t27-,28-,29-,32+,33?,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49-/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]4CC[C@@]5([C@H]6C[C@H]([C@@]7(C(CC[C@@]7([C@@]6(CC=C5C4)O)O)C(=O)C)C)OC(=O)C8=CC=CC=C8)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