(1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carbaldehyde

• ChemBase ID: 206456
• Molecular Formular: C30H46O2
• Molecular Mass: 438.68504
• Monoisotopic Mass: 438.34978071
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C(C(=O)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](CC2)(CC[C@H]1C(=C)C)C=O)C)C
• Canonical SMILES: O=C[C@@]12CC[C@H](C2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C
• InChI: InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3/t20-,21+,22?,23+,25?,27-,28+,29+,30+/m0/s1
• InChIKey: MHAVMNJPXLZEIG-TXVWNUHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carbaldehyde
• IUPAC Traditional name: (1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carbaldehyde

Database IDs

• PubChem SID: 164262366
• PubChem CID: 16401609

CALCULATED PROPERTIES

• Acid pKa: 19.96217
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.0446506
• LogD (pH = 7.4): 7.0446506
• Log P: 7.0446506
• Molar Refractivity: 130.8778 cm^3
• Polarizability: 52.265087 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds