(5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol
PubChem CID: 14313749
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| Compound Synonyms | SCHEMBL1047278 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Hopane and Moretane triterpenoids |
| Deep Smiles | CCC=CC=C[C@@][C@@H][C@]6CC9))C))CC[C@H][C@@]6C)C[C@H]O)[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Hopanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O2 |
| Scaffold Graph Node Bond Level | C1=CC2C(CCC3C4CCCCC4CCC23)C2CCC=C12 |
| Inchi Key | VUBKTAWHNLXBDM-YBYRXINHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | mollugogenol b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C=CC, CO |
| Compound Name | (5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,21-25,31-32H,9-11,13-15,17H2,1-8H3/t21-,22+,23+,24-,25-,27-,28+,29+,30+/m0/s1 |
| Smiles | CC(C)C1=C2C=C[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C |
| 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:9788185042053; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362461