23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-2(7),3,5-triene-16,22-dione

• ChemBase ID: 106114
• Molecular Formular: C27H35N3O7
• Molecular Mass: 513.5827
• Monoisotopic Mass: 513.24750048
• SMILES: COc1cc2c(cc1)C1C(O)C3(O)N(C4CC(C)(C)OOC(C=C(C)C)N2C14)C(=O)C1CCCN1C3=O
• Canonical SMILES: COc1ccc2c(c1)N1C(OOC(CC3C1C2C(O)C1(N3C(=O)C2N(C1=O)CCC2)O)(C)C)C=C(C)C
• InChI: InChI=1S/C27H35N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-23,31,34H,6-7,10,13H2,1-5H3
• InChIKey: GWIWVUJHTCZBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-2(7),3,5-triene-16,22-dione
• IUPAC Traditional name: 23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-2(7),3,5-triene-16,22-dione
• Synonyms: VERRUCULOGEN

Database IDs

• PubChem SID: 162105911
• PubChem CID: 5661

CALCULATED PROPERTIES

• Acid pKa: 10.269951
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.2085073
• LogD (pH = 7.4): 2.2079298
• Log P: 2.2085147
• Molar Refractivity: 133.5419 cm^3
• Polarizability: 52.064003 Å^3
• Polar Surface Area: 112.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02199127

Purity: >98%
Inhibitor of the M-phase of the mammalian cell cycle.