[(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-9-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] 2-methylbutanoate
PubChem CID: 101743839
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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 | CCCC=O)O[C@@H][C@@H]O)[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@@]%10[C@@][C@@]%14C)[C@@H]CC5))C=O)C))))O3)))))))O[C@H]C[C@@H]OC))[C@@H][C@H]O6)C))O[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 | 1380.0 |
| 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-9-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H64O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC4C(CCC56OC57CCCC7CCC46)C3)OC2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIPJAECZXQZUDT-UFKYZMLUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.95 |
| Logs | -4.802 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.123 |
| Synonyms | marsdenoside d |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=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-9-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 752.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.4832218000000035 |
| Inchi | InChI=1S/C40H64O13/c1-10-19(2)35(45)52-34-30(44)33-37(6)14-12-24(17-23(37)11-15-39(33)40(53-39)16-13-25(20(3)41)38(34,40)7)50-27-18-26(46-8)31(22(5)48-27)51-36-29(43)32(47-9)28(42)21(4)49-36/h19,21-34,36,42-44H,10-18H2,1-9H3/t19?,21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34-,36+,37+,38+,39+,40-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]([C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5([C@]1([C@@H](CC5)C(=O)C)C)O4)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)O |
| Nring | 7.0 |
| 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 Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all