2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-(propan-2-yl)pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-en-19-yl]acetic acid

• ChemBase ID: 304089
• Molecular Formular: C30H46O3
• Molecular Mass: 454.68444
• Monoisotopic Mass: 454.34469533
• SMILES: CC1([C@H]2[C@](CC(=O)O)([C@]3(C(=CC2)[C@@]2([C@@](CC3)([C@H]3[C@@](CC2)(C)[C@H](CC3)C(C)C)C)C)C1=O)C)C
• Canonical SMILES: OC(=O)C[C@@]1(C)[C@H]2CC=C3[C@]1(CC[C@@]1([C@]3(C)CC[C@]3([C@H]1CC[C@@H]3C(C)C)C)C)C(=O)C2(C)C
• InChI: InChI=1S/C30H46O3/c1-18(2)19-9-10-21-26(19,5)13-14-28(7)22-12-11-20-25(3,4)24(33)30(22,16-15-27(21,28)6)29(20,8)17-23(31)32/h12,18-21H,9-11,13-17H2,1-8H3,(H,31,32)/t19-,20+,21-,26-,27+,28-,29+,30-/m1/s1
• InChIKey: WPCBXRKYKJHHMS-ALFWALAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-(propan-2-yl)pentacyclo[14.2.1.0^1,^1^3.0^4,^1^2.0^5,^9]nonadec-13-en-19-yl]acetic acid
• IUPAC Traditional name: [(1R,4S,5R,8R,9R,12S,16R,19S)-8-isopropyl-4,9,12,17,17,19-hexamethyl-18-oxopentacyclo[14.2.1.0^1,^1^3.0^4,^1^2.0^5,^9]nonadec-13-en-19-yl]acetic acid
• Synonyms: Alstonic acid B

Database IDs

• CAS Number: 1159579-45-9

CALCULATED PROPERTIES

• Acid pKa: 4.5606656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0153203
• LogD (pH = 7.4): 4.2415156
• Log P: 7.0008116
• Molar Refractivity: 132.7498 cm^3
• Polarizability: 52.6831 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder