(13R,15S)-5,13-bis(acetyloxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate

• ChemBase ID: 119580
• Molecular Formular: C24H30O6
• Molecular Mass: 414.4914
• Monoisotopic Mass: 414.20423868
• SMILES: [C@@]12(C(C3C(c4c(cc(OC(=O)C)cc4)CC3)CC2)C[C@H](C1OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C1C[C@H](C2OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C24H30O6/c1-13(25)28-17-6-8-18-16(11-17)5-7-20-19(18)9-10-24(4)21(20)12-22(29-14(2)26)23(24)30-15(3)27/h6,8,11,19-23H,5,7,9-10,12H2,1-4H3/t19?,20?,21?,22-,23?,24+/m1/s1
• InChIKey: DKZPDNPWKHTWCC-NTUWZJNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13R,15S)-5,13-bis(acetyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate
• IUPAC Traditional name: (13R,15S)-5,13-bis(acetyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate
• Synonyms: (13S,16R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triyl triacetate

Database IDs

• PubChem SID: 162107675
• PubChem CID: 16394595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4636748
• LogD (pH = 7.4): 3.4636748
• Log P: 3.4636748
• Molar Refractivity: 108.7207 cm^3
• Polarizability: 43.438534 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds