(1R,2R,5R,8R,9R,10R,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicos-15-en-17-one

• ChemBase ID: 305061
• Molecular Formular: C30H46O
• Molecular Mass: 422.68564
• Monoisotopic Mass: 422.35486609
• SMILES: C1=C[C@]2([C@H](C(C1=O)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C=CC(=O)C1(C)C)C
• InChI: InChI=1S/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
• InChIKey: FWBYBHVDDGVPDF-BHMAJAPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,8R,9R,10R,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-15-en-17-one
• IUPAC Traditional name: (1R,2R,5R,8R,9R,10R,13R,14R,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-15-en-17-one
• Synonyms: 1,20(29)-Lupadien-3-one; Glochidone

Database IDs

• CAS Number: 6610-55-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.0093975
• LogD (pH = 7.4): 8.0093975
• Log P: 8.0093975
• Molar Refractivity: 131.1793 cm^3
• Polarizability: 51.991837 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder