Chemical ID: 7081711

CCCCOc1ccc(cc1OCC)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nc(c(s5)C)C)C
Chemical ID:
7081711
Name [?]:
None
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nc(c(s5)C)C)C
InChi [?]:
InChI=1/C29H30N2O5S/c1-6-8-13-35-22-12-10-19(15-23(22)34-7-2)25-24-26(32)20-14-16(3)9-11-21(20)36-27(24)28(33)31(25)29-30-17(4)18(5)37-29/h9-12,14-15,25H,6-8,13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,14,37,36,35,2,13,3,22,8,23,7,4,20,10,21,32,33,9,19,24,6,11,16,15,17,26,27,30,31,29,18,28,12,5,25,34/rA:37cCCCCOCCCCCCOCCCCCOCCCCCCOCCONCNCCSCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;d16s25;s26;d27;s15s27;s29;d30;s31;d32;s30s33;s33;s32;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30N2O5S
All Atoms:67
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:12.802
Area:771.946
Solvation:-6.4967
Coulombic:-54.6332
Bond Count [?]
All:41
Single:30
Double:11
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:518.625
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.73
LogP (Chemaxon):5.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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