(1R,2R,8R,10R,13R,14R)-5-isocyanato-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-one

• ChemBase ID: 191867
• Molecular Formular: C30H45NO2
• Molecular Mass: 451.6838
• Monoisotopic Mass: 451.34502969
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C(C(=O)CC4)(C)C)CC3)C)CC[C@@H]1C1C(N=C=O)(CC2)CC[C@H]1C(=C)C)C)C
• Canonical SMILES: O=C=NC12CC[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/C30H45NO2/c1-19(2)20-10-15-30(31-18-32)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(33)26(3,4)22(27)11-14-29(23,28)7/h20-23,25H,1,8-17H2,2-7H3/t20-,21+,22?,23+,25?,27-,28+,29+,30?/m0/s1
• InChIKey: VQWHXXYGQNAQAN-ANGIBESGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,8R,10R,13R,14R)-5-isocyanato-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-one
• IUPAC Traditional name: (1R,2R,8R,10R,13R,14R)-5-isocyanato-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-one

Database IDs

• PubChem SID: 164247777
• PubChem CID: 16397746

CALCULATED PROPERTIES

• Acid pKa: 19.96217
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.950231
• LogD (pH = 7.4): 6.950231
• Log P: 6.950231
• Molar Refractivity: 132.2929 cm^3
• Polarizability: 52.670177 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds