(1R,2R,8R,14R)-1,2,14,18,18-pentamethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl acetate

• ChemBase ID: 195004
• Molecular Formular: C39H58O5S
• Molecular Mass: 638.93982
• Monoisotopic Mass: 638.40049596
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)C)CC4)(C)C)CC3)C)CCC1C1C(CC2)(COS(=O)(=O)c2ccc(cc2)C)CC[C@H]1C(=C)C)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC1(C2[C@@H](CC1)C(=C)C)COS(=O)(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C39H58O5S/c1-25(2)29-16-21-39(24-43-45(41,42)28-12-10-26(3)11-13-28)23-22-37(8)30(34(29)39)14-15-32-36(7)19-18-33(44-27(4)40)35(5,6)31(36)17-20-38(32,37)9/h10-13,29-34H,1,14-24H2,2-9H3/t29-,30?,31?,32?,33?,34?,36-,37+,38+,39?/m0/s1
• InChIKey: BALGDULYYHOAJB-SRJIAJNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250914
• PubChem CID: 16398470

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.172512
• LogD (pH = 7.4): 9.172512
• Log P: 9.172512
• Molar Refractivity: 179.7772 cm^3
• Polarizability: 72.72766 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds