2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-octadecahydrocyclopenta[i]1-oxa-4,7,13-triazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide

• ChemBase ID: 105800
• Molecular Formular: C64H88N10O16
• Molecular Mass: 1253.44092
• Monoisotopic Mass: 1252.63797679
• SMILES: CC(C)C1NC(=O)C(NC(=O)c2c3nc4c(oc3c(C)cc2)c(C)c(=O)c(N)c4C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCC3C(=O)C(NC2=O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCC2C1=O
• Canonical SMILES: O=C1NC(C(C)C)C(=O)C2CCCC2C(=O)N(C)CC(=O)N(C(C(=O)OC(C1NC(=O)c1c2nc3c(ccc(c3oc2c(c(=O)c1N)C)C)C(=O)NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C2C(C(=O)C(NC1=O)C(C)C)CCC2)C)C)C(C)C)C
• InChI: InChI=1S/C64H88N10O16/c1-27(2)44-53(78)35-19-17-21-37(35)61(84)71(13)25-40(75)73(15)50(29(5)6)63(86)88-33(11)46(59(82)67-44)69-57(80)39-24-23-31(9)55-48(39)66-49-42(43(65)52(77)32(10)56(49)90-55)58(81)70-47-34(12)89-64(87)51(30(7)8)74(16)41(76)26-72(14)62(85)38-22-18-20-36(38)54(79)45(28(3)4)68-60(47)83/h23-24,27-30,33-38,44-47,50-51H,17-22,25-26,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)
• InChIKey: HWIXWKQREITWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-octadecahydrocyclopenta[i]1-oxa-4,7,13-triazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide
• IUPAC Traditional name: 2-amino-1-N,9-N-bis({6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydro-3H-cyclopenta[i]1-oxa-4,7,13-triazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
• Synonyms: ACTINOMYCIN D

Database IDs

• CAS Number: 50-76-0
• EC Number: 200-063-6
• PubChem SID: 162087175
• PubChem CID: 4035263

CALCULATED PROPERTIES

• Acid pKa: 10.773913
• H Acceptors: 16
• H Donor: 5
• LogD (pH = 5.5): 2.8734283
• LogD (pH = 7.4): 2.8732688
• Log P: 2.8734314
• Molar Refractivity: 328.983 cm^3
• Polarizability: 126.21599 Å^3
• Polar Surface Area: 349.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 87 °C

Safety Information

• Storage Condition: 2-8°C; 2-8°C, Protect from light
• RTECS: AU1575000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02196035

From Streptomyces parvulus
Purity: ~98%
Potent apoptosis inducer and nucleic acid synthesis inhibitor.
Soluble in methanol.

MP Biomedicals - 02194525

Cell Culture Reagent
Crystalline
Purity: ~98%
Inhibits nucleic acid synthesis and potently induces apoptosis.