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

• ChemBase ID: 305412
• Molecular Formular: C30H48O2
• Molecular Mass: 440.70092
• Monoisotopic Mass: 440.36543078
• SMILES: C1C(=O)C([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)C
• Canonical SMILES: C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C/C=C/C(O)(C)C
• InChI: InChI=1S/C30H48O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-23,32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,27-,28+,29-,30+/m1/s1
• InChIKey: FQNGHHPZIYLPNI-DYWBVCMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 148044-47-7

CALCULATED PROPERTIES

• Acid pKa: 17.781317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.8396406
• LogD (pH = 7.4): 6.8396406
• Log P: 6.8396406
• Molar Refractivity: 133.1596 cm^3
• Polarizability: 52.814716 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0