ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4569539

Cc1cc2c(c(c1)OC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4)c5c(c(=O)o2)CCC5

Chemical ID:

4569539

Name [?]:

None

SMILES [?]:

Cc1cc2c(c(c1)OC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4)c5c(c(=O)o2)CCC5

InChi [?]:

InChI=1/C30H27NO6/c1-19-15-25-27(22-13-8-14-23(22)28(32)36-25)26(16-19)37-29(33)24(17-20-9-4-2-5-10-20)31-30(34)35-18-21-11-6-3-7-12-21/h2-7,9-12,15-16,24H,8,13-14,17-18H2,1H3,(H,31,34)

InChi Info:

AuxInfo=1/1/N:1,16,27,15,17,26,28,36,14,18,25,29,37,35,3,7,12,23,2,13,24,30,31,11,4,6,5,32,9,20,19,33,10,21,22,34,8/E:(4,5)(6,7)(9,10)(11,12)/rA:37cCCCCCCCOCOCCCCCCCCNCOOCCCCCCCCCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s5;d30;s31;d32;s4s32;s31;s35;s30s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₇NO₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	14.161
Area:	721.085
Solvation:	-3.86616
Coulombic:	-74.8466

Bond Count [?]

All:	41
Single:	28
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	497.539
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.54
LogP (Chemaxon):	6.45

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