(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

• ChemBase ID: 127970
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: C[C@H](CC(O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45C(C)(C)[C@@H](O)CC[C@@H]4[C@]3(CO5)CC[C@]12C
• Canonical SMILES: CC(=CC(C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@]2([C@@H]3CC[C@@H](C2(C)C)O)OC1)C)C)O)C
• InChI: InChI=1S/C30H48O3/c1-19(2)16-21(31)17-20(3)22-10-12-28(7)23-11-13-30-24(8-9-25(32)26(30,4)5)29(23,18-33-30)15-14-27(22,28)6/h11,13,16,20-25,31-32H,8-10,12,14-15,17-18H2,1-7H3/t20-,21?,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1
• InChIKey: BZKMSMPQWDQSDS-LKOBDAQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0^1,^1^3.0^4,^1^2.0^5,^9]nonadec-2-en-16-ol
• IUPAC Traditional name: karavilagenin E
• Synonyms: Karavilagenin E

Database IDs

• CAS Number: 877603-72-0
• PubChem SID: 162222286
• PubChem CID: 66559251
• CHEMBL: 1078077
• Chemspider ID: 24654295
• Wikipedia Title: Karavilagenin_E

CALCULATED PROPERTIES

• Acid pKa: 14.621235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.518671
• LogD (pH = 7.4): 5.518671
• Log P: 5.518671
• Molar Refractivity: 136.1551 cm^3
• Polarizability: 53.798977 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false