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DM1-SMCC

CAT: 0926-NPC36280-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-NPC36280-01Size:10 mg
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CAS Number
1613362-80-3
MDL Number
MFCD28400099
Smiles
CC1C2CC (C (C=CC=C (CC3=CC (=C (C (=C3) OC) Cl) N (C (=O) CC (C4 (C1O4) C) OC (=O) C (C) N (C) C (=O) CCSC5CC (=O) N (C5=O) CC6CCC (CC6) C (=O) ON7C (=O) CCC7=O) C) C) OC) (NC (=O) O2) O
Molecular Formula
C51H66ClN5O16S
Molecular Weight
1,072.6 g/mol
Controlled
No

Chemical Information

(2,5-Dioxopyrrolidin-1-yl) 4-[[3-[3-[[1-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CAS Number1613362-80-3
PubChem CID75281994
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[1-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
Molecular FormulaC51H66ClN5O16S
Molecular Weight1072.6
XLogP2.1
Topological Polar Surface Area283
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count15
Heavy Atom Count74
Formal Charge0
Complexity2250
SMILES
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)ON7C(=O)CCC7=O)C)C)OC)(NC(=O)O2)O
InChI
InChI=1S/C51H66ClN5O16S/c1-27-10-9-11-37(69-8)51(67)25-35(70-49(66)53-51)28(2)45-50(4,72-45)38(24-42(61)55(6)33-21-31(20-27)22-34(68-7)44(33)52)71-47(64)29(3)54(5)39(58)18-19-74-36-23-43(62)56(46(36)63)26-30-12-14-32(15-13-30)48(65)73-57-40(59)16-17-41(57)60/h9-11,21-22,28-30,32,35-38,45,67H,12-20,23-26H2,1-8H3,(H,53,66)
InChIKey
IADUWZMNTKHTIN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (2,5-Dioxopyrrolidin-1-yl) 4-[[3-[3-[[1-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CAS: 1613362-80-3
CID: 75281994
Formula: C51H66ClN5O16S
MW: 1072.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1072.6
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count15
Exact Mass1071.3913799
Monoisotopic Mass1071.3913799
Topological Polar Surface Area283 Ų
Heavy Atom Count74
Formal Charge0
Complexity2250
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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