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Chemical ID: 6424225
Chemical ID:
6424225
Name [?]:
4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
SMILES [?]:
CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C
InChi [?]:
InChI=1/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3
InChi Info:
AuxInfo=1/0/N:1,31,27,28,30,26,29,25,7,11,20,16,6,10,21,17,3,4,24,12,8,19,23,14,2,13,5,18,9,22,15/E:(1,2)(3,4)/rA:31cCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;s10;s11;s12;s13;d14;s14;s16;s12s17;s9s18;s19;s20;s8s21;s5s22;s2s23;s22;s18;s13;s13;s9;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
| Formula: | C30H48O |
| All Atoms: | 31 |
| Heavy Atoms: | 31 |
| Chiral Atoms: | 7 |
ZAP Information [?]
| Total: | 13.092 |
| Area: | 587.492 |
| Solvation: | -1.59531 |
| Coulombic: | -12.3371 |
Bond Count [?]
| All: | 35 |
| Single: | 33 |
| Double: | 2 |
| Rotors: | 0 |
| Chiral: | 0 |
| Rigid Segments: | 1 |
Chemical Properties
| Molecular Weight: | 424.702 |
| H-Bond Donors: | 0 |
| H-Bond Acceptors: | 1 |
| XLogP: | 8.21 |
| LogP (Chemaxon): | 8.61 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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| Chemical Mix | Source | External ID | Descriptor | Value |
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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 |
|---|