Chemical ID: 3965912

CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)c3csc(n3)N)COC
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

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