Simiarenol
PubChem CID: 12442794
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| Compound Synonyms | Simiarenol, 1615-94-7, Simiaren-3beta-ol, beta-Simiarenol, UNII-6OU4M247SJ, 6OU4M247SJ, Simiaren-3.beta.-ol, D:B-Friedo-B':A'-neogammacer-5-en-3-ol, (3beta)-, DTXSID00167162, ADIAN-5-EN-3.BETA.-OL, E:B-Friedohop-5-en-3.beta.-ol, (3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol, .beta.-Simiarenol, (3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3-isopropyl-3a,5a,8,8,11b,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol, A'-Neo-25,26,28-trinorgammacer-5-en-3-ol, 9,13,17-trimethyl-, (3beta,8beta,9alpha,10alpha,13beta,14alpha,17alpha,18beta)-, D:B-Friedo-B':A'-neogammacer-5-en-3-ol, (3.beta.)-, (3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta(a)chrysen-9-ol, D:B-Friedo-B':A'-neogammacer-5-en-3.beta.-ol, D:B-Friedo-B':A'-neogammacer-5-en-3beta-ol, Simiaren-3-ol, -Simiarenol, ADIAN-5-EN-3BETA-OL, E:B-Friedohop-5-en-3beta-ol, SCHEMBL2337338, 1H-Cyclopenta(a)chrysene, D:B-friedo-B':A'-neogammacer-5-en-3-ol deriv., 1H-Cyclopenta[a]chrysene, D:B-friedo-B':A'-neogammacer-5-en-3-ol deriv., CHEMBL5206648, DTXCID9089653, CHEBI:81371, HY-N1308, AKOS032948287, DA-67592, FS-10444, CS-0016712, C17901, Q27155308, 834-244-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Adianane triterpenoids |
| Deep Smiles | CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC=C[C@H]6CC[C@@H]C6C)C))O)))))))))C)))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C4CCCC4CCC3C2C1 |
| Inchi Key | XVXPXUMUGATHPD-JMJRLLIOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | simiarenol, simiarenol. |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Simiarenol |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| 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/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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