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Chemical ID: 7130864

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)c3ccc(cc3)c4ccccc4)C(=O)OCC5CCCO5

Chemical ID:

7130864

Name [?]:

tetrahydrofuran-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate

SMILES [?]:

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)c3ccc(cc3)c4ccccc4)C(=O)OCC5CCCO5

InChi [?]:

InChI=1/C30H33NO4/c1-19-26(29(33)35-18-23-10-7-15-34-23)27(28-24(31-19)16-30(2,3)17-25(28)32)22-13-11-21(12-14-22)20-8-5-4-6-9-20/h4-6,8-9,11-14,16,23,27-28,31H,7,10,15,17-18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,13,14,24,23,25,33,22,26,32,17,19,16,20,34,10,8,30,2,21,18,15,31,11,6,3,4,5,27,9,12,7,28,35,29/E:(2,3)(5,6)(8,9)(11,12)(13,14)/rA:35cCCCCCCOCCCCNCCCCCCCCCCCCCCCOOCCCCCO/rB:s1;d2;s3;s4;s5;d6;s6;s8;s9;s5d10;s2s11;s9;s9;s4;s15;d16;s17;d18;d15s19;s18;s21;d22;s23;d24;d21s25;s3;d27;s27;s29;s30;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₃NO₄
All Atoms:	68
Heavy Atoms:	35
Chiral Atoms:	3

ZAP Information [?]

Total:	11.9308
Area:	674.959
Solvation:	-4.94317
Coulombic:	-47.5858

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	471.587
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.03
LogP (Chemaxon):	3.77

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