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Chemical ID: 6452385

CCOC(=O)c1c2c(sc1NC(=O)C=Cc3ccccc3)CCCCCCCCCC2

Chemical ID:

6452385

Name [?]:

ethyl 14-(3-phenylprop-2-enoylamino)-13-thiabicyclo[10.3.0]pentadeca-14,16-diene-15-carboxylate

SMILES [?]:

CCOC(=O)c1c2c(sc1NC(=O)C=Cc3ccccc3)CCCCCCCCCC2

InChi [?]:

InChI=1/C26H33NO3S/c1-2-30-26(29)24-21-16-12-7-5-3-4-6-8-13-17-22(21)31-25(24)27-23(28)19-18-20-14-10-9-11-15-20/h9-11,14-15,18-19H,2-8,12-13,16-17H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,27,26,28,25,29,24,19,18,20,30,23,17,21,31,22,15,14,16,7,8,12,6,10,4,11,13,5,3,9/E:(10,11)(14,15)/rA:31nCCOCOCCCSCNCOCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s8;s22;s23;s24;s25;s26;s27;s28;s29;s7s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃NO₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1274
Area:	653.117
Solvation:	-3.20057
Coulombic:	-43.6687

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	439.611
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.19
LogP (Chemaxon):	7.03

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value