sodium (1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate

• ChemBase ID: 206389
• Molecular Formular: C30H45NaO3
• Molecular Mass: 476.66627
• Monoisotopic Mass: 476.32663958
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C(C(=O)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](C(=O)[O-])(CC2)CC[C@H]1C(=C)C)C)C.[Na+]
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2(C1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C(=O)[O-].[Na+]
• InChI: InChI=1S/C30H46O3.Na/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7;/h19-22,24H,1,8-17H2,2-7H3,(H,32,33);/q;+1/p-1/t19-,20+,21?,22+,24?,27-,28+,29+,30-;/m0./s1
• InChIKey: PWWMEBNZTBQDFI-BLRGCEAQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate
• IUPAC Traditional name: sodium (1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate

Database IDs

• PubChem SID: 164262299
• PubChem CID: 23720628

CALCULATED PROPERTIES

• Acid pKa: 4.7483125
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3814754
• LogD (pH = 7.4): 4.6046505
• Log P: 7.2032666
• Molar Refractivity: 142.6403 cm^3
• Polarizability: 52.574383 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Genuine Natural Compounds