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Chemical ID: 4949022
Chemical ID:
4949022
Name [?]:
17-(1,5-dimethylhexyl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES [?]:
CC(C)CCCC(C)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
InChi [?]:
InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h12,15,20-22,25-26,31H,9-11,13-14,16-19H2,1-8H3
InChi Info:
AuxInfo=1/0/N:1,3,8,26,27,29,30,31,5,4,6,18,19,10,15,23,22,11,14,2,7,9,16,17,20,24,25,21,13,12,28/E:(1,2)(4,5)/rA:31cCCCCCCCCCCCCCCCCCCCCCCCCCCCOCCC/rB:s1;s2;s2;s4;s5;s6;s7;s7;s9;s10;s11;s9s12;s13;s14;d15;s12s16;d17;s18;s19;s16s20;s21;s22;s23;s20s24;s25;s25;s24;s21;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H50O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 14.6869 |
Area: | 646.342 |
Solvation: | -1.47166 |
Coulombic: | -23.2215 |
Bond Count [?]
All: | 34 |
Single: | 32 |
Double: | 2 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 426.717 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 8.68 |
LogP (Chemaxon): | 8.08 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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