Arundoin
PubChem CID: 12308619
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| Compound Synonyms | Arundoin, 4555-56-0, (3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-9-methoxy-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, D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3.beta.-methoxy-, D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3.beta.)-, (3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-9-methoxy-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, SCHEMBL3679263, CHEBI:80794, C16916, Q27149838, D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3beta-methoxy-, D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Fernane and Arborinane triterpenoids |
| Deep Smiles | CO[C@H]CC[C@][C@H]C6C)C))CC[C@H]C6=CC[C@@][C@]6C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C)))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-9-methoxy-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 |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRNPHCMRIQYRFU-KXUMSINMSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.935483870967742 |
| Logs | -7.425 |
| Rotatable Bond Count | 2.0 |
| Logd | 6.148 |
| Synonyms | 3alpha-methoxy-9(11)-arborinene, arundoin, me ether-3beta-9(11)-fernen-3-ol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Arundoin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| 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 |
| Esol | -8.457187200000002 |
| Inchi | InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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