Compound Summary for: CID 56678441

Molecular Formula: C66H90N12O22   Molecular Weight: 1403.488   InChIKey: WUIUUVBYVFIOBO-USEFHPDVSA-N
Compound Information
CID 56678441
Create Date: 2012-03-06
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1403.488 [g/mol]
Molecular FormulaC66H90N12O22
XLogP3-AA1.3
H-Bond Donor7
H-Bond Acceptor24
Rotatable Bond Count16
Exact Mass1402.629263
MonoIsotopic Mass1402.629263
Topological Polar Surface Area449
Heavy Atom Count100
Formal Charge0
Complexity3370
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Namemethyl 3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]-3-(1-hydroxyethyl)-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate
InChIInChI=1S/C66H90N12O22/c1-29(2)46-65(94)98-36(10)49(62(91)74(12)53(34(8)80)64(93)78-24-16-18-39(78)60(89)75(27-40(81)68-46)25-21-42(83)96-13)72-58(87)44-45(67)54(85)32(6)56-51(44)69-50-37(20-19-31(5)55(50)100-56)57(86)71-48-35(9)99-66(95)52(30(3)4)73(11)41(82)28-76(26-22-43(84)97-14)61(90)38-17-15-23-77(38)63(92)47(33(7)79)70-59(48)88/h19-20,29-30,33-36,38-39,46-49,52-53,79-80H,15-18,21-28,67H2,1-14H3,(H,68,81)(H,70,88)(H,71,86)(H,72,87)/t33-,34?,35+,36-,38+,39-,46+,47+,48-,49+,52-,53-/m0/s1
InChIKeyWUIUUVBYVFIOBO-USEFHPDVSA-N
Canonical SMILESCC1C(C(=O)N(C(C(=O)N2CCCC2C(=O)N(CC(=O)NC(C(=O)O1)C(C)C)CCC(=O)OC)C(C)O)C)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)O)CCC(=O)OC)C)C(C)C)C)C)N
Isomeric SMILESC[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)CCC(=O)OC)C(C)O)C)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)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@H](C)O)CCC(=O)OC)C)C(C)C)C)C)N
Old Version Substance Information