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Chemical ID: 3966800

CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

Chemical ID:

3966800

Name [?]:

2-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid

SMILES [?]:

CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

InChi [?]:

InChI=1/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,30,32,3,22,21,13,14,4,26,25,28,18,8,2,23,27,20,12,15,19,17,5,9,24,16,7,29,31,6,10,11/E:(31,32)/rA:32cCCCCCONCCOOCCCCCCCCCCCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s9;s2;s12;s13;s14;s12s15;s16;s17;s18;s15s19;s20;s21;s22;s19s23;s24;s25;s26;s23s27;s27;s24;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₄₃NO₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	10

ZAP Information [?]

Total:	11.8011
Area:	656.792
Solvation:	-4.61874
Coulombic:	-82.5377

Bond Count [?]

All:	35
Single:	33
Double:	2
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	449.623
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	4.93
LogP (Chemaxon):	3.27

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