2-amino-4,6-dimethyl-3-oxo-1-N-[2,5,9-trimethyl-1,4,7,11,14,17-hexaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-9-N-[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide

• ChemBase ID: 153330
• Molecular Formular: C62H84N12O17
• Molecular Mass: 1269.40056
• Monoisotopic Mass: 1268.60773929
• SMILES: Cc1ccc(c2c1oc1c(c(=O)c(c(c1n2)C(=O)NC1C(OC(=O)C(N(C(=O)CN(C(=O)C2CC(=O)CN2C(=O)C(NC1=O)C(C)C)C)C)C(C)C)C)N)C)C(=O)NC1C(OC(=O)C(N(C(=O)CN(C(=O)C2CCCN2C(=O)C(NC1=O)C(C)C)C)C)C(C)C)C
• Canonical SMILES: O=C1CC2N(C1)C(=O)C(NC(=O)C(NC(=O)c1c3nc4c(ccc(c4oc3c(c(=O)c1N)C)C)C(=O)NC1C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(CC(=O)N(C(C(=O)OC1C)C(C)C)C)C)C(C)OC(=O)C(N(C(=O)CN(C2=O)C)C)C(C)C)C(C)C
• InChI: InChI=1S/C62H84N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-33,36-37,42-45,48-49H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)
• InChIKey: GQZJMUMSSGCVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dimethyl-3-oxo-1-N-[2,5,9-trimethyl-1,4,7,11,14,17-hexaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-9-N-[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide
• IUPAC Traditional name: 2-amino-1-N-{6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14,17-hexaoxo-octahydro-3H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-9-N-{6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
• Synonyms: Actinomycin V from Streptomyces antibioticus

Database IDs

• CAS Number: 18865-48-0
• EC Number: 242-636-3
• MDL Number: MFCD00076115
• PubChem SID: 162247469
• PubChem CID: 159855

CALCULATED PROPERTIES

• Acid pKa: 10.477168
• H Acceptors: 17
• H Donor: 5
• LogD (pH = 5.5): -0.75673443
• LogD (pH = 7.4): -0.7570514
• Log P: -0.7567293
• Molar Refractivity: 326.4066 cm^3
• Polarizability: 125.00282 Å^3
• Polar Surface Area: 372.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: AU2010000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 63-26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H361
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95% (HPLC)
• Empirical Formula (Hill Notation): C62H84N12O17