31-Norlanosterol
PubChem CID: 102179328
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| Compound Synonyms | 31-Norlanosterol, 84ZJ7MQR7B, UNII-84ZJ7MQR7B, 51013-77-5, Cholesta-8,24-dien-3-ol, 4,14-dimethyl-, (3beta,4beta,5alpha)-, CHOLESTA-8,24-DIEN-3-OL, 4,14-DIMETHYL-, (3.BETA.,4.BETA.,5.ALPHA.)-, (3S,4R,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-((2R)-6-methylhept-5-en-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-ol, (3S,4R,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
|---|---|
| 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)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CC=CCC[C@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@@H]6C))O)))))))))))))C)))))C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Cholestane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4R,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCCC1CC3 |
| Inchi Key | KLZWTHGLLDRKHD-DQKXXUABSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | lanosterol, 31-nor |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | 31-Norlanosterol |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21-,22-,23+,26+,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776