(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

• ChemBase ID: 127287
• Molecular Formular: C28H44O3
• Molecular Mass: 428.64716
• Monoisotopic Mass: 428.32904527
• SMILES: O[C@@H]1C[C@]23OO[C@]4(C=C2)[C@@H]([C@]3(CC1)C)CC[C@]1(C)[C@@H]([C@@H](C=C[C@H](C)C(C)C)C)CC[C@@H]41
• Canonical SMILES: O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C=C[C@@H](C(C)C)C)C)C)C=C3)C
• InChI: InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1
• InChIKey: VXOZCESVZIRHCJ-SSMQBEIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^1,^9.0^2,^6.0^1^0,^1^5]nonadec-18-en-13-ol; (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^1,^9.0^2,^6.0^1^0,^1^5]nonadec-18-en-13-ol
• IUPAC Traditional name: (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^1,^9.0^2,^6.0^1^0,^1^5]nonadec-18-en-13-ol; ergosterol peroxide
• Synonyms: Ergosterol peroxide; 5,8-Epidioxyergosta-6,22-dien-3-ol; Ergosterol peroxide

Database IDs

• CAS Number: 2061-64-5
• PubChem SID: 162221608
• PubChem CID: 233185; 5351516
• CHEMBL: 434750
• Chemspider ID: 4508532
• Wikipedia Title: Ergosterol_peroxide

CALCULATED PROPERTIES

• Acid pKa: 15.149026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.347939
• LogD (pH = 7.4): 6.347939
• Log P: 6.347939
• Molar Refractivity: 126.8241 cm^3
• Polarizability: 50.184464 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Boiling Point: 499.7 °C@760mmHg
• Flash Point: 256 °C
• Density: 1.08g/cm^3

Product Information

• Purity: 98.0