Rubiatriol
PubChem CID: 21582929
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| Compound Synonyms | Rubiatriol, 107694-02-0, (1R,3R,3aR,5aR,5bR,6R,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol, D:C-Friedo-B':A'-neogammacer-9(11)-ene-3,7,19-triol, (3beta,7alpha,19alpha)-, (1R,3R,3aR,5aR,5bR,6R,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysene-1,6,9-triol, AKOS040753856, (1R,3R,3aR,5aR,5bR,6R,7aR,9S,11aS,13aS,13bR)-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,6,9-triol, A'-Neo-26,28-dinorgammacer-9(11)-ene-3,7,19-triol, 13,17-dimethyl-, (3beta,7alpha,8alpha,13alpha,14beta,17alpha,18beta,19alpha)-, A'-Neo-26,28-dinorgammacer-9(11)-ene-3,7,19-triol, 13,17-dimethyl-, (3beta,7alpha,8alpha,13alpha,14beta,17alpha,18beta,19alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Fernane and Arborinane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@H][C@]C=CC[C@@][C@][C@@H]%106)C)CC[C@][C@H]6[C@H]O)C[C@@H]5CC)C))))))C)))))C)))))C)CC[C@@H]C6C)C))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3R,3aR,5aR,5bR,6R,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | PZBGHZIQCYOWLL-GJOOHKEJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | rubiatriol, rubiatriol (a triterpene) |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Rubiatriol |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-25,31-33H,10-16H2,1-8H3/t19-,20-,21-,22+,23+,24-,25-,27-,28-,29-,30+/m1/s1 |
| Smiles | CC(C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3[C@@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference:ISBN:9788172361792