Isobauerenol

HCID 3084367

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Basic information

CAS: 22149-71-9
Standard SMILES: C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@H]12)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4
InChIKey: FOAKGLWNANRWRP-BYFNOGOSSA-N
Molecular formula: C30H50O
Average molar mass: 426.7 g/mol
Monoisotopic mass: 426.38616621

Overview

isobauerenol has been reported in Picris hieracioides, Festuca argentina, and other organisms with data available.

Names & identifiers

Preferred name: Isobauerenol
IUPAC: (3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-ol
English name: isobaurenol
Molecular weight: 426.72

Names & synonyms

Isobauerenol(+)-IsobauerenolUNII-0NF8Y3FK9J0NF8Y3FK9J8-BAUEREN-3-OLD:C-FRIEDOURS-8-EN-3beta-OLRefChem:397543-PICENOL, 1,2,3,4,4A,5,6,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14B-EICOSAHYDRO-4,4,6B,8A,11,12,12B,14B-OCTAMETHYL-, (3S-(3alpha,4Abeta,6Balpha,8Aalpha,11beta,12alpha,12Aalpha,12Bbeta,14Balpha))-22149-71-9D:C-Friedours-8-en-3-ol, (3beta)-(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-ol(3S,4AR,6BS,8AR,11R,12S,12AR,12BS,14BS)-4,4,6B,8A,11,12,12B,14B-OCTAMETHYL-1,2,3,4,4A,5,6,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14B-ICOSAHYDROPICEN-3-OL

Show more names

isobaurenolD:C-Friedours-8-en-3β-ol

orb1696909DTXSID00176678AKOS040752110D:C-FRIEDOURS-8-EN-3.BETA.-OLT32203Q272369993-PICENOL, 1,2,3,4,4A,5,6,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14B-EICOSAHYDRO-4,4,6B,8A,11,12,12B,14B-OCTAMETHYL-, (3S-(3.ALPHA.,4A.BETA.,6B.ALPHA.,8A.ALPHA.,11.BETA.,12.ALPHA.,12A.ALPHA.,12B.BETA.,14B.ALPHA.))-

Database identifiers

CAS: 22149-71-9
PubChem CID: 3084367
DTXSID: DTXSID00176678
UNII: 0NF8Y3FK9J
Nikkaji: J15.307I

Properties

Computed structural properties

XLogP: 8.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 31
Formal charge: 0
Complexity: 792

Physicochemical properties

Boiling point: 494.321 · 494.321±44.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.014 · 1.014±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 15.166 · 15.166±0.70(predicted)
FDA UNII: 0 NF8Y3FK9J · 0NF8Y3FK9J

Chemistry & industry

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