(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-8-acetyl-17-(acetyloxy)-1,2,14,18-tetramethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5,18-dicarboxylic acid

• ChemBase ID: 306298
• Molecular Formular: C31H46O7
• Molecular Mass: 530.69274
• Monoisotopic Mass: 530.32435381
• SMILES: C1[C@H]([C@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C(=O)O)CC[C@H]1C(=O)C)C)C)C)(C(=O)O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H]([C@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=O)C)C(=O)O)C)C
• InChI: InChI=1S/C31H46O7/c1-17(32)19-9-14-31(26(36)37)16-15-28(4)20(24(19)31)7-8-21-27(3)12-11-23(38-18(2)33)30(6,25(34)35)22(27)10-13-29(21,28)5/h19-24H,7-16H2,1-6H3,(H,34,35)(H,36,37)/t19-,20+,21+,22+,23+,24+,27+,28+,29+,30-,31-/m0/s1
• InChIKey: HYMCMWIFWYXIRT-XGXSGSDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-8-acetyl-17-(acetyloxy)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5,18-dicarboxylic acid
• IUPAC Traditional name: (1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-8-acetyl-17-(acetyloxy)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5,18-dicarboxylic acid
• Synonyms: NNP; 3α-Acetoxy-20-oxo -29-norlupane-23,28-dioic acid

Database IDs

• CAS Number: 262272-76-4

CALCULATED PROPERTIES

• Acid pKa: 4.232523
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1377826
• LogD (pH = 7.4): -0.40525678
• Log P: 5.153966
• Molar Refractivity: 139.8095 cm^3
• Polarizability: 56.08817 Å^3
• Polar Surface Area: 117.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder