(1R,2R,5S,6R,9S,10R,13R,14R,17S,19R,20R)-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-17,20-diol

• ChemBase ID: 305877
• Molecular Formular: C29H46O2
• Molecular Mass: 426.67434
• Monoisotopic Mass: 426.34978071
• SMILES: C1[C@@H](C(=C)[C@H]2[C@](C1)([C@@H]1[C@@](C[C@H]2O)([C@]2([C@H](CC1)[C@@]1([C@@H](CC2)[C@@H](CC1)C(=C)C)C)C)C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1=C)[C@H](O)C[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@H]1C(=C)C)C)C
• InChI: InChI=1S/C29H46O2/c1-17(2)19-10-13-26(4)20(19)11-15-28(6)23(26)8-9-24-27(5)14-12-21(30)18(3)25(27)22(31)16-29(24,28)7/h19-25,30-31H,1,3,8-16H2,2,4-7H3/t19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+/m0/s1
• InChIKey: SSBVUUVGCIMTCL-BQTYIAINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,6R,9S,10R,13R,14R,17S,19R,20R)-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-17,20-diol
• IUPAC Traditional name: (1R,2R,5S,6R,9S,10R,13R,14R,17S,19R,20R)-1,2,9,14-tetramethyl-18-methylidene-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-17,20-diol
• Synonyms: 21αH-24-Norhopa-4(23),22(29)-diene-3β,6β-diol

Database IDs

• CAS Number: 194613-74-6

CALCULATED PROPERTIES

• Acid pKa: 14.417833
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4915886
• LogD (pH = 7.4): 5.4915886
• Log P: 5.4915886
• Molar Refractivity: 127.8032 cm^3
• Polarizability: 51.282375 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder