sodium (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]butanoate

• ChemBase ID: 217165
• Molecular Formular: C30H40NNaO4
• Molecular Mass: 501.63267
• Monoisotopic Mass: 501.28550305
• SMILES: O1[C@@H]([C@H](C(=O)[O-])CC)CC[C@@H]([C@@H]1/C(=C/C=C/C1[C@@H](C(=O)c2[nH]ccc2)[C@H]2[C@H](C=C1)CCC2)/CC)C.[Na+]
• Canonical SMILES: CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)/C(=C/C=C/C1C=C[C@H]2[C@H]([C@@H]1C(=O)c1ccc[nH]1)CCC2)/CC)C)C(=O)[O-].[Na+]
• InChI: InChI=1S/C30H41NO4.Na/c1-4-20(29-19(3)14-17-26(35-29)23(5-2)30(33)34)9-6-11-22-16-15-21-10-7-12-24(21)27(22)28(32)25-13-8-18-31-25;/h6,8-9,11,13,15-16,18-19,21-24,26-27,29,31H,4-5,7,10,12,14,17H2,1-3H3,(H,33,34);/q;+1/p-1/b11-6+,20-9+;/t19-,21-,22?,23+,24+,26+,27+,29+;/m0./s1
• InChIKey: BPPSGNVGAIGXQI-AREVZEEPSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]butanoate
• IUPAC Traditional name: sodium (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]butanoate

Database IDs

• PubChem SID: 164273075
• PubChem CID: 23666249

CALCULATED PROPERTIES

• Acid pKa: 4.7370925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4350777
• LogD (pH = 7.4): 3.657916
• Log P: 6.2664
• Molar Refractivity: 152.6572 cm^3
• Polarizability: 54.158165 Å^3
• Polar Surface Area: 82.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Na+
• Description: Isomers
• Classification: Rare Genuine Natural Compounds