(1S,2S,5R,8S,11R,12R)-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one

• ChemBase ID: 305929
• Molecular Formular: C20H28O2
• Molecular Mass: 300.43512
• Monoisotopic Mass: 300.20893014
• SMILES: C1C[C@@]2([C@@H]3[C@@](C1)([C@@]1([C@@]4(CC3)C[C@H](CC1)C(=C)C4)C)OC2=O)C
• Canonical SMILES: C=C1C[C@@]23C[C@@H]1CC[C@]3(C)[C@@]13[C@H](CC2)[C@@](C(=O)O3)(C)CCC1
• InChI: InChI=1S/C20H28O2/c1-13-11-19-10-6-15-17(2)7-4-8-20(15,22-16(17)21)18(19,3)9-5-14(13)12-19/h14-15H,1,4-12H2,2-3H3/t14?,15-,17-,18+,19-,20+/m1/s1
• InChIKey: ZPJLCCRNYWMMRT-TVXCUULYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,8S,11R,12R)-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.1^5,^8.0^1,^1^1.0^2,^8]octadecan-17-one
• IUPAC Traditional name: (1S,2S,5R,8S,11R,12R)-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.1^5,^8.0^1,^1^1.0^2,^8]octadecan-17-one
• Synonyms: Zoapatlin; Tetrachyrin

Database IDs

• CAS Number: 73483-88-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.390956
• LogD (pH = 7.4): 4.390956
• Log P: 4.390956
• Molar Refractivity: 85.3225 cm^3
• Polarizability: 34.44528 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder