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7-Aminoactinomycin D

CAT: 0926-FA146843-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FA146843-01Size:1 mg
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CAS Number
7240-37-1
MDL Number
MFCD00077295
Smiles
CC1C (C (=O) NC (C (=O) N2CCCC2C (=O) N (CC (=O) N (C (C (=O) O1) C (C) C) C) C) C (C) C) NC (=O) C3=CC (=C (C4=C3N=C5C (=C (C (=O) C (=C5O4) C) N) C (=O) NC6C (OC (=O) C (N (C (=O) CN (C (=O) C7CCCN7C (=O) C (NC6=O) C (C) C) C) C) C (C) C) C) C) N
Molecular Formula
C62H87N13O16
Molecular Weight
1,270.43 g/mol
Controlled
No

Chemical Information

7-Aminoactinomycin D

7-aminoactinomycin D is a chromopeptide. It has a role as a fluorochrome.

CAS Number7240-37-1
PubChem CID14924508
IUPAC Name2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
Molecular FormulaC62H87N13O16
Molecular Weight1270.4
XLogP3.1
Topological Polar Surface Area382
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count19
Rotatable Bond Count8
Heavy Atom Count91
Formal Charge0
Complexity3070
SMILES
C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N
InChI
InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
InChIKey
YXHLJMWYDTXDHS-IRFLANFNSA-N
Chemical Structure
2D Structure
2D structure of 7-Aminoactinomycin D
CAS: 7240-37-1
CID: 14924508
Formula: C62H87N13O16
MW: 1270.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1270.4
XLogP33.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count19
Rotatable Bond Count8
Exact Mass1269.63937374
Monoisotopic Mass1269.63937374
Topological Polar Surface Area382 Ų
Heavy Atom Count91
Formal Charge0
Complexity3070
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes