(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-ethoxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-3,4,9-triol
PubChem CID: 101277315
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Hopane and Moretane triterpenoids |
| Deep Smiles | CCOCCO)CC[C@][C@H]5[C@@H]O)C[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Hopanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-ethoxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-3,4,9-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H56O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Inchi Key | QLEJDILGPWSSKZ-NCZVVGRQSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | mollugogenol d |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC |
| Compound Name | (3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-ethoxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene-3,4,9-triol |
| Exact Mass | 504.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 504.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H56O4/c1-10-36-27(4,5)32(35)18-17-29(7)23-12-11-22-28(6)15-14-24(34)26(2,3)21(28)13-16-30(22,8)31(23,9)19-20(33)25(29)32/h20-25,33-35H,10-19H2,1-9H3/t20-,21-,22+,23+,24-,25+,28-,29+,30+,31+,32?/m0/s1 |
| Smiles | CCOC(C)(C)C1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glinus Lotoides (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Reference:ISBN:9770972795006