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Chemical ID: 6679008

CC12CCC(CC1CCC3C2CCC4(C3(CC(C4c5ccc(=O)oc5)C(=O)OC)O)C)O

Chemical ID:

6679008

Name [?]:

methyl 3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-16-carboxylate

SMILES [?]:

CC12CCC(CC1CCC3C2CCC4(C3(CC(C4c5ccc(=O)oc5)C(=O)OC)O)C)O

InChi [?]:

InChI=1/C26H36O6/c1-24-10-8-17(27)12-16(24)5-6-20-19(24)9-11-25(2)22(15-4-7-21(28)32-14-15)18(23(29)31-3)13-26(20,25)30/h4,7,14,16-20,22,27,30H,5-6,8-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,31,29,20,8,9,21,4,12,3,13,6,16,25,19,7,5,17,11,10,22,18,26,2,14,15,32,23,27,30,28,24/rA:32cCCCCCCCCCCCCCCCCCCCCCCOOCCOOCOCO/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s2s10;s11;s12;s13;s10s14;s15;s16;s14s17;s18;s19;d20;s21;d22;s22;d19s24;s17;d26;s26;s28;s15;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₆O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	9

ZAP Information [?]

Total:	10.1863
Area:	614.096
Solvation:	-5.16613
Coulombic:	-71.2738

Bond Count [?]

All:	36
Single:	32
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	444.56
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.46
LogP (Chemaxon):	3.2

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

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

Chemical Mix	Source	External ID	Descriptor	Value