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Chemical ID: 7029442

CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc4c(c3)OCCO4

Chemical ID:

7029442

Name [?]:

1-(3-dimethylaminopropyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-pentoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C29H36N2O6/c1-4-5-6-16-35-22-11-8-20(9-12-22)26-25(28(33)29(34)31(26)15-7-14-30(2)3)27(32)21-10-13-23-24(19-21)37-18-17-36-23/h8-13,19,26,33H,4-7,14-18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,23,24,2,3,4,20,9,11,29,8,12,30,21,19,5,36,35,33,10,28,7,31,32,14,13,26,15,16,22,18,27,25,17,6,37,34/E:(2,3)(8,9)(11,12)/rA:37cCCCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s22;s15;s14;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;s31s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₆N₂O₆
All Atoms:	73
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8494
Area:	802.176
Solvation:	-7.20499
Coulombic:	-71.6716

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	508.606
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.86
LogP (Chemaxon):	0.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value