[(1R,2R,5S,8R,9S,10R,14R,17R)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl acetate

• ChemBase ID: 206305
• Molecular Formular: C34H54O4
• Molecular Mass: 526.79016
• Monoisotopic Mass: 526.40221021
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@H](OC(=O)C)CC4)(C)C)CC3)C)CC[C@@H]1[C@H]1[C@@](CC2)(CC[C@H]1C(=C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OC[C@@]12CC[C@H]([C@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CC[C@H](C3(C)C)OC(=O)C)C(=C)C
• InChI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26?,27?,28+,29-,31-,32+,33+,34+/m0/s1
• InChIKey: MIROITGPMGDCGI-NCLPAKBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,5S,8R,9S,10R,14R,17R)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl acetate
• IUPAC Traditional name: [(1R,2R,5S,8R,9S,10R,14R,17R)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl acetate

Database IDs

• PubChem SID: 164262215
• PubChem CID: 16401576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.049526
• LogD (pH = 7.4): 7.049526
• Log P: 7.049526
• Molar Refractivity: 150.986 cm^3
• Polarizability: 60.99655 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds