21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol

• ChemBase ID: 128849
• Molecular Formular: C37H44ClNO6
• Molecular Mass: 634.20136
• Monoisotopic Mass: 633.28571581
• SMILES: CC(=C)C1C(C2C3(O2)C(O1)CCC1(C3(CCC2C1(c1c3C2OC(C2CC4C2(c2c3c(cc(c2CC4=C)Cl)[nH]1)O)(C)C)C)O)C)O
• Canonical SMILES: CC(=C)C1OC2CCC3(C(C42C(C1O)O4)(O)CCC1C3(C)c2[nH]c3c4c2C1OC(C)(C)C1C2(c4c(c(c3)Cl)CC(=C)C2C1)O)C
• InChI: InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3
• InChIKey: JDUWHZOLEDOQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^2,^1^6.0^5,^1^5.0^6,^8.0^6,^1^2.0^1^7,^3^1.0^1^9,^3^0.0^2^2,^2^9.0^2^5,^2^8]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol
• IUPAC Traditional name: penitrem A
• Synonyms: Tremortin; Penitrem A

Database IDs

• CAS Number: 12627-35-9
• PubChem SID: 162223153
• PubChem CID: 4732; 337313
• Chemspider ID: 298950
• Wikipedia Title: Penitrem_A

CALCULATED PROPERTIES

• Acid pKa: 12.726915
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.3208504
• LogD (pH = 7.4): 4.3208485
• Log P: 4.3208504
• Molar Refractivity: 168.9462 cm^3
• Polarizability: 68.34126 Å^3
• Polar Surface Area: 107.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false