Compound Summary for: CID 44378774

Molecular Formula: C62H86N12O16   Molecular Weight: 1255.41704   InChIKey: RJURFGZVJUQBHK-UXODKRTJSA-N
Compound Information
CID 44378774
Create Date: 2009-11-19
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1255.41704 [g/mol]
Molecular FormulaC62H86N12O16
XLogP3-AA3.8
H-Bond Donor5
H-Bond Acceptor18
Rotatable Bond Count8
Exact Mass1254.628475
MonoIsotopic Mass1254.628475
Topological Polar Surface Area356
Heavy Atom Count90
Formal Charge0
Complexity3030
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3S)-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
InChIInChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33?,34?,36?,37?,42-,43-,44?,45?,48?,49?/m0/s1
InChIKeyRJURFGZVJUQBHK-UXODKRTJSA-N
Canonical SMILESCC1C(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=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)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)N)C
Isomeric SMILESCC1C(C(=O)N[C@H](C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)[C@@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C
Old Version Substance Information