ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7650445

CCN(c1ccc(cc1)C)c2ccc3c(c2)Oc4ccc(cc4C35c6ccccc6C(=O)O5)C

Chemical ID:

7650445

Name [?]:

None

SMILES [?]:

CCN(c1ccc(cc1)C)c2ccc3c(c2)Oc4ccc(cc4C35c6ccccc6C(=O)O5)C

InChi [?]:

InChI=1/C30H25NO3/c1-4-31(21-12-9-19(2)10-13-21)22-14-15-25-28(18-22)33-27-16-11-20(3)17-26(27)30(25)24-8-6-5-7-23(24)29(32)34-30/h5-18H,4H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,10,34,2,28,27,29,26,6,8,20,5,9,12,13,19,22,16,7,21,4,11,30,25,14,23,18,15,31,24,3,32,17,33/E:(9,10)(12,13)/rA:34cCCNCCCCCCCCCCCCCOCCCCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s3;s11;d12;s13;d14;d11s15;s15;s17;s18;d19;s20;d21;d18s22;s14s23;s24;s25;d26;s27;d28;d25s29;s30;d31;s24s31;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₅NO₃
All Atoms:	59
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	13.2872
Area:	663.973
Solvation:	-3.3121
Coulombic:	-37.5339

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	7.72
LogP (Chemaxon):	None

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