ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3977769

CCCOCCN1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3ccc(cc3)C=Cc4ccccc4

Chemical ID:

3977769

Name [?]:

4-(hydroxymethyl)-6,8-dioxo-7-(2-propoxyethyl)-2-(4-styrylphenyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

CCCOCCN1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3ccc(cc3)C=Cc4ccccc4

InChi [?]:

InChI=1/C27H30N2O6/c1-2-15-35-16-14-29-24(31)21-22(25(29)32)27(17-30,26(33)34)28-23(21)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,21-23,28,30H,2,14-17H2,1H3,(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,2,33,32,34,31,35,29,28,24,26,23,27,6,3,5,17,30,25,22,10,14,11,8,15,19,13,12,7,18,9,16,20,21,4/E:(4,5)(6,7)(10,11)(12,13)(33,34)/rA:35cCCCOCCNCOCCNCCCOCOCOOCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s10s13;s7s14;d15;s13;s17;s13;d19;s19;s11;s22;d23;s24;d25;d22s26;s25;w28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₀N₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	4

ZAP Information [?]

Total:	8.94502
Area:	697.49
Solvation:	-8.49223
Coulombic:	-83.8895

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	478.537
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	1.82
LogP (Chemaxon):	0.03

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value