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

• ChemBase ID: 192419
• Molecular Formular: C37H58O6
• Molecular Mass: 598.85282
• Monoisotopic Mass: 598.42333958
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)CCC(=O)OC)CC4)(C)C)CC3)C)CCC1C1C(CC2)(CC[C@H]1C(=C)C)COC(=O)C)C)C
• Canonical SMILES: COC(=O)CCC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CCC1(C2[C@@H](CC1)C(=C)C)COC(=O)C)C)C
• InChI: InChI=1S/C37H58O6/c1-23(2)25-14-19-37(22-42-24(3)38)21-20-35(7)26(32(25)37)10-11-28-34(6)17-16-29(43-31(40)13-12-30(39)41-9)33(4,5)27(34)15-18-36(28,35)8/h25-29,32H,1,10-22H2,2-9H3/t25-,26?,27?,28?,29?,32?,34-,35+,36+,37?/m0/s1
• InChIKey: QTZICMUAXVGJBF-GIYPRCEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,8R,14R)-5-[(acetyloxy)methyl]-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-17-yl 1-methyl butanedioate
• IUPAC Traditional name: (1R,2R,8R,14R)-5-[(acetyloxy)methyl]-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-17-yl 1-methyl butanedioate

Database IDs

• PubChem SID: 164248329
• PubChem CID: 16397842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.0202827
• LogD (pH = 7.4): 7.0202827
• Log P: 7.0202827
• Molar Refractivity: 166.6484 cm^3
• Polarizability: 67.28319 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds