[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate
PubChem CID: 11274200
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC56CC57CCCC7CCC46)C3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@@H]C[C@H]O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)/C=C/C))/C))))[C@@H]O)[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O)))))))C |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H62O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMNBXDAHYPHWHB-OFGUMKOSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 10.0 |
| Synonyms | marsdenoside g |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(C)=O, CO, COC, CO[C@@H](C)OC, C[C@@]1(C)O[C@]1(C)C, C[C@H](OC)OC |
| Compound Name | [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.419 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 750.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.410722600000002 |
| Inchi | InChI=1S/C40H62O13/c1-10-19(2)35(45)51-32-33-37(6)14-12-24(17-23(37)11-15-39(33)40(53-39)16-13-25(20(3)41)38(40,7)34(32)44)50-27-18-26(46-8)30(22(5)48-27)52-36-29(43)31(47-9)28(42)21(4)49-36/h10,21-34,36,42-44H,11-18H2,1-9H3/b19-10+/t21-,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,36+,37+,38+,39+,40-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1O)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)OC)O)OC)C |
| 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 Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all