(1S,2R,5S,9S,10S,14S,15R,16R,19S)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosa-7,12-diene-19-carboxylic acid

• ChemBase ID: 304077
• Molecular Formular: C30H46O4
• Molecular Mass: 470.68384
• Monoisotopic Mass: 470.33960995
• SMILES: [C@H]12[C@]([C@@H]3[C@@](CC1)([C@]1(C(=CC3)[C@H]3[C@](CC1)(C(=O)O)CC[C@H]([C@@]3(C)O)C)C)C)(C)C(=CC2(C)C)CO
• Canonical SMILES: OCC1=CC([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)(C)C
• InChI: InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1
• InChIKey: YFLYOZWZPSYMPX-DCLYBNOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,9S,10S,14S,15R,16R,19S)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosa-7,12-diene-19-carboxylic acid
• IUPAC Traditional name: (1S,2R,5S,9S,10S,14S,15R,16R,19S)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,15,16-heptamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosa-7,12-diene-19-carboxylic acid
• Synonyms: Coleonolic acid; Hyptadienic acid

Database IDs

• CAS Number: 128397-09-1

CALCULATED PROPERTIES

• Acid pKa: 4.5709906
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.7551937
• LogD (pH = 7.4): 1.9807433
• Log P: 4.731463
• Molar Refractivity: 136.3599 cm^3
• Polarizability: 53.60372 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder