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Chemical ID: 3965912
Chemical ID:
3965912
Name [?]:
1-isopropoxycarbonyloxyethyl 8-[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino-4-(methoxymethyl)-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate
SMILES [?]:
CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)c3csc(n3)N)COC
InChi [?]:
InChI=1/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,3,9,37,28,35,15,30,2,8,14,29,25,21,13,23,19,17,11,32,5,34,33,22,26,18,24,20,12,6,36,27,4,10,7,16,31/E:(1,2)/rA:37cCCCOCOOCCOCOCCCSCNCOCNCOCNOCCCSCNNCOC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s8;s10;d11;s11;d13;s14;s15;s16;s13s17;s18;d19;s17s19;s21;s22;d23;s23;w25;s26;s27;s25;d29;s30;s31;s29d32;s32;s14;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N5O9S2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.6914 |
Area: | 743.429 |
Solvation: | -7.89431 |
Coulombic: | -124.517 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 557.599 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 13 |
XLogP: | 1.24 |
LogP (Chemaxon): | 1.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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