(1S,2R,7R,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane

• ChemBase ID: 126758
• Molecular Formular: C30H54
• Molecular Mass: 414.74976
• Monoisotopic Mass: 414.42255173
• SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)CCC[C@H]4[C@]3(C)CC[C@]12C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC[C@@H]2[C@H]1CCCC2(C)C)C)C)C)C
• InChI: InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-16-18-30(8)26-15-14-24-25(13-10-17-27(24,4)5)28(26,6)19-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25-,26-,28+,29-,30+/m1/s1
• InChIKey: ZYZJWAJOTPNVPI-AUAIAXQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,7R,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane
• IUPAC Traditional name: (1S,2R,7R,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane
• Synonyms: Cucurbitane

Database IDs

• CAS Number: 65441-59-0
• PubChem SID: 162221086
• PubChem CID: 71306378
• Wikipedia Title: Cucurbitane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.7923
• LogD (pH = 7.4): 9.7923
• Log P: 9.7923
• Molar Refractivity: 131.5958 cm^3
• Polarizability: 53.17884 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false