(methylsulfanyl)methyl (1R,2R,5S,8R,9R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-(prop-1-en-2-yl)pentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylate

• ChemBase ID: 304791
• Molecular Formular: C31H48O3S
• Molecular Mass: 500.77602
• Monoisotopic Mass: 500.3324164
• SMILES: C1C(=O)C([C@H]2[C@]1([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C(=O)OCSC)CC[C@H]1C(=C)C)C)C)C)(C)C
• Canonical SMILES: CSCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC(=O)C3(C)C)C(=C)C
• InChI: InChI=1S/C31H48O3S/c1-19(2)20-11-14-31(26(33)34-18-35-8)16-15-29(6)21(25(20)31)9-10-23-28(5)17-24(32)27(3,4)22(28)12-13-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,28-,29+,30+,31-/m0/s1
• InChIKey: QANYNPKIGWTXSL-DSBZJMBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methylsulfanyl)methyl (1R,2R,5S,8R,9R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^2,^1^0.0^5,^9.0^1^4,^1^8]icosane-5-carboxylate
• IUPAC Traditional name: (methylsulfanyl)methyl (1R,2R,5S,8R,9R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0^2,^1^0.0^5,^9.0^1^4,^1^8]icosane-5-carboxylate
• Synonyms: NPD-N; 1-Decarboxy-3-oxo-ceanothic acid methylthiomethyl ester

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.602004
• LogD (pH = 7.4): 7.602004
• Log P: 7.602004
• Molar Refractivity: 144.0379 cm^3
• Polarizability: 57.85068 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil