ChemDB: Chemical Search
Download
Chemical ID: 6671861
Chemical ID:
6671861
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]acetate
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)/p-1
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:32cCCCCCONCCOO-CCCCCCCCCCCCCCCCCOCOC/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: | C26H42NO5- |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 10 |
ZAP Information [?]
Total: | -29.7386 |
Area: | 654.693 |
Solvation: | -46.106 |
Coulombic: | -55.9609 |
Bond Count [?]
All: | 35 |
Single: | 33 |
Double: | 2 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 448.615 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.45 |
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
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 |
---|