[(1R,2R,5S,8R,14R,17S)-17-hydroxy-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: 205192
• Molecular Formular: C32H52O3
• Molecular Mass: 484.75348
• Monoisotopic Mass: 484.39164552
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@H](CC4)O)(C)C)CC3)C)CCC1C1[C@@](CC2)(CC[C@H]1C(=C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OC[C@@]12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C
• InChI: InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-35-21(3)33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(34)28(4,5)24(29)12-15-31(25,30)8/h22-27,34H,1,9-19H2,2-8H3/t22-,23?,24?,25?,26-,27?,29-,30+,31+,32+/m0/s1
• InChIKey: PNDHMMQVMNVWPV-NITJUIGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,5S,8R,14R,17S)-17-hydroxy-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,14R,17S)-17-hydroxy-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: 164261102
• PubChem CID: 16401312

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.608401
• LogD (pH = 7.4): 6.608401
• Log P: 6.608401
• Molar Refractivity: 141.8345 cm^3
• Polarizability: 57.177124 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds