(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

• ChemBase ID: 305700
• Molecular Formular: C29H48O2
• Molecular Mass: 428.69022
• Monoisotopic Mass: 428.36543078
• SMILES: C1[C@@H]([C@H]([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)C/C=C/C(C)(C)O)C)C)C3)C)O
• Canonical SMILES: O[C@H]1CC[C@]23[C@H]([C@@H]1C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C/C=C/C(O)(C)C)C)C
• InChI: InChI=1S/C29H48O2/c1-19(8-7-13-25(3,4)31)21-11-14-27(6)24-10-9-22-20(2)23(30)12-15-28(22)18-29(24,28)17-16-26(21,27)5/h7,13,19-24,30-31H,8-12,14-18H2,1-6H3/b13-7+/t19-,20+,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
• InChIKey: KOFMMFYDTYVKTQ-GCMQLGSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• IUPAC Traditional name: (1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• Synonyms: 29-Norcycloart-23-ene-3,25-diol

Database IDs

• CAS Number: 115040-04-5

CALCULATED PROPERTIES

• Acid pKa: 17.781317
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.898112
• LogD (pH = 7.4): 5.8981123
• Log P: 5.8981123
• Molar Refractivity: 129.5838 cm^3
• Polarizability: 51.519226 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder