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DM1-MCC

CAT: 0926-DZB10553-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-DZB10553-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1228105-53-0
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) O) C) C) OC) (NC (=O) O2) O
Molecular Formula
C47H63ClN4O14S
Molecular Weight
975.5 g/mol
Controlled
No

Chemical Information

CID 131637870
CAS Number1228105-53-0
PubChem CID131637870
IUPAC Name4-[[3-[3-[[(2S)-1-[[(1S,2R,3R,5S,6S,20R,21S)-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-carboxylic acid
Molecular FormulaC47H63ClN4O14S
Molecular Weight975.5
XLogP2.6
Topological Polar Surface Area256
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Heavy Atom Count67
Formal Charge0
Complexity1950
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)O)C)C)OC)(NC(=O)O2)O
InChI
InChI=1S/C47H63ClN4O14S/c1-25-10-9-11-35(63-8)47(61)23-33(64-45(60)49-47)26(2)41-46(4,66-41)36(22-38(54)51(6)31-19-29(18-25)20-32(62-7)40(31)48)65-44(59)27(3)50(5)37(53)16-17-67-34-21-39(55)52(42(34)56)24-28-12-14-30(15-13-28)43(57)58/h9-11,19-20,26-28,30,33-36,41,61H,12-18,21-24H2,1-8H3,(H,49,60)(H,57,58)/t26-,27+,28?,30?,33+,34?,35-,36+,41-,46+,47+/m1/s1
InChIKey
RUQUNWQAIDSPKO-QKJXIHRLSA-N
Chemical Structure
2D Structure
2D structure of CID 131637870
CAS: 1228105-53-0
CID: 131637870
Formula: C47H63ClN4O14S
MW: 975.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data

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