1-[(1R,2R,8R,14R)-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 2-methyl benzene-1,2-dicarboxylate

• ChemBase ID: 195064
• Molecular Formular: C41H58O6
• Molecular Mass: 646.89562
• Monoisotopic Mass: 646.42333958
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)C)CC4)(C)C)CC3)C)CCC1C1C(CC2)(CC[C@H]1C(=C)C)COC(=O)c1c(C(=O)OC)cccc1)C)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)OCC12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)OC(=O)C)C(=C)C
• InChI: InChI=1S/C41H58O6/c1-25(2)27-16-21-41(24-46-36(44)29-13-11-10-12-28(29)35(43)45-9)23-22-39(7)30(34(27)41)14-15-32-38(6)19-18-33(47-26(3)42)37(4,5)31(38)17-20-40(32,39)8/h10-13,27,30-34H,1,14-24H2,2-9H3/t27-,30?,31?,32?,33?,34?,38-,39+,40+,41?/m0/s1
• InChIKey: CDARBWAJYBBEIL-GQXSCMOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,8R,14R)-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 2-methyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1-[(1R,2R,8R,14R)-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 2-methyl phthalate

Database IDs

• PubChem SID: 164250974
• PubChem CID: 16398487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.107178
• LogD (pH = 7.4): 9.107178
• Log P: 9.107178
• Molar Refractivity: 183.6818 cm^3
• Polarizability: 73.1394 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds