(1R,2R,5S,8R,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]henicosane-5-carboxylic acid

• ChemBase ID: 205931
• Molecular Formular: C32H50O4
• Molecular Mass: 498.737
• Monoisotopic Mass: 498.37091008
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@H](OC(=O)C)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](C(=O)O)(CC2)CC[C@H]1C(=C)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)C(=O)O)C)C
• InChI: InChI=1S/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23?,24?,25+,26?,29-,30+,31+,32-/m0/s1
• InChIKey: ACWNTJJUZAIOLW-BBSZAFFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,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]henicosane-5-carboxylic acid
• IUPAC Traditional name: (1R,2R,5S,8R,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]henicosane-5-carboxylic acid

Database IDs

• PubChem SID: 164261841
• PubChem CID: 16401482

CALCULATED PROPERTIES

• Acid pKa: 4.7483125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.2590733
• LogD (pH = 7.4): 4.4822483
• Log P: 7.0808644
• Molar Refractivity: 141.777 cm^3
• Polarizability: 57.05475 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds