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Chemical ID: 4581902

Chemical ID:

4581902

Name [?]:

7,17-dihydroxy-15-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-15,17,19-trien-13-one

SMILES [?]:

CC1CCCC(CCCCCc2cc(cc(c2C(=O)O1)OC)O)O

InChi [?]:

InChI=1/C19H28O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,15,20-21H,3-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,9,10,8,4,3,11,7,5,13,15,2,12,6,14,16,17,18,24,23,19,21,20/rA:24cCCCCCCCCCCCCCCCCCCOOOCOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s2s18;s16;s21;s14;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₈O₅
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	7.64837
Area:	494.116
Solvation:	-4.70453
Coulombic:	-59.4681

Bond Count [?]

All:	25
Single:	21
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	336.423
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.24
LogP (Chemaxon):	3.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value