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Cyanopeptolin 1007

CAT: 0024-sc-499487Size: 50 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-499487Size:50 µg
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CAS Number
791104-89-7

Chemical Information

4-[[(11R,12S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
CAS Number791104-89-7
PubChem CID165359910
IUPAC Name4-[[(11R,12S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Molecular FormulaC49H70N10O13
Molecular Weight1007.1
XLogP1.8
Topological Polar Surface Area355
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Heavy Atom Count72
Formal Charge0
Complexity1920
SMILES
CCCCCC(=O)NC(CC(=O)O)C(=O)N[C@H]1[C@H](OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C49H70N10O13/c1-6-7-9-16-37(61)53-34(26-39(63)64)43(66)57-41-28(4)72-48(71)40(27(2)3)56-44(67)35(24-30-17-19-31(60)20-18-30)58(5)47(70)36(25-29-13-10-8-11-14-29)59-38(62)22-21-33(46(59)69)55-42(65)32(54-45(41)68)15-12-23-52-49(50)51/h8,10-11,13-14,17-20,27-28,32-36,38,40-41,60,62H,6-7,9,12,15-16,21-26H2,1-5H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)(H4,50,51,52)/t28-,32?,33?,34?,35?,36?,38?,40?,41+/m1/s1
InChIKey
NXYIQBUCMJLPLM-AFUDXDBNSA-N
Chemical Structure
2D Structure
2D structure of 4-[[(11R,12S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
CAS: 791104-89-7
CID: 165359910
Formula: C49H70N10O13
MW: 1007.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1007.1
XLogP31.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Exact Mass1006.51238233
Monoisotopic Mass1006.51238233
Topological Polar Surface Area355 Ų
Heavy Atom Count72
Formal Charge0
Complexity1920
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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