(2S,10S,11S,14S,15S)-14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-5-one; (2Z)-but-2-enedioic acid

• ChemBase ID: 132543
• Molecular Formular: C41H54N6O6
• Molecular Mass: 726.90406
• Monoisotopic Mass: 726.41048348
• SMILES: C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)CCC1=CC(=O)C=C[C@]31C.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)C)C.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C37H50N6O2.C4H4O4/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43;5-3(6)1-2-4(7)8/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t28-,29-,31+,36-,37-;/m0./s1
• InChIKey: ABCSSKWSUJMJCP-WQDFMEOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,10S,11S,14S,15S)-14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6-trien-5-one; (2Z)-but-2-enedioic acid
• IUPAC Traditional name: (2S,10S,11S,14S,15S)-14-(2-{4-[2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6-trien-5-one; maleic acid
• Synonyms: 21-[4-(2,6-Di-1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl]pregna-1,4,9[11]-triene-3,20-dione maleate salt; U-74389G

Database IDs

• CAS Number: 153190-29-5
• MDL Number: MFCD01074991
• PubChem SID: 162226820; 24278768
• PubChem CID: 9896684

CALCULATED PROPERTIES

• Acid pKa: 18.269312
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.8066583
• LogD (pH = 7.4): 6.28488
• Log P: 6.34246
• Molar Refractivity: 185.8027 cm^3
• Polarizability: 68.56855 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - U5882

Biochem/physiol Actions
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