(1S,17R)-5-(acetyloxy)-15-methyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-2(7),3,5-trien-14-yl acetate

• ChemBase ID: 83678
• Molecular Formular: C22H26O5
• Molecular Mass: 370.43884
• Monoisotopic Mass: 370.17802393
• SMILES: O1[C@@]23[C@H]1CC1(C(C2CCc2c3ccc(c2)OC(=O)C)CCC1OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CCC1[C@@]32O[C@@H]3CC2(C1CCC2OC(=O)C)C
• InChI: InChI=1S/C22H26O5/c1-12(23)25-15-5-7-16-14(10-15)4-6-18-17-8-9-19(26-13(2)24)21(17,3)11-20-22(16,18)27-20/h5,7,10,17-20H,4,6,8-9,11H2,1-3H3/t17?,18?,19?,20-,21?,22-/m1/s1
• InChIKey: RTQHUAHEQACVGY-BSQZXLNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,17R)-5-(acetyloxy)-15-methyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-2(7),3,5-trien-14-yl acetate
• IUPAC Traditional name: (1S,17R)-5-(acetyloxy)-15-methyl-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-2(7),3,5-trien-14-yl acetate
• Synonyms: 2-(acetyloxy)-6a-methyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[7,8]phenanthro[4b,5-b]oxiren-7-yl acetate

Database IDs

• MDL Number: MFCD00831367
• PubChem SID: 162070795
• PubChem CID: 71299479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.102907
• LogD (pH = 7.4): 3.102907
• Log P: 3.102907
• Molar Refractivity: 97.5102 cm^3
• Polarizability: 39.015266 Å^3
• Polar Surface Area: 65.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true