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Chemical ID: 6424291
Chemical ID:
6424291
Name [?]:
3,4-dihydroxy-2-isopropyl-4b,8,8-trimethyl-6,7,8a,10-tetrahydro-5H-phenanthren-9-one
SMILES [?]:
CC(C)c1cc2c(c(c1O)O)C3(CCCC(C3C(=O)C2)(C)C)C
InChi [?]:
InChI=1/C20H28O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9,11,18,22-23H,6-8,10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,21,22,23,14,15,13,5,20,2,6,4,18,7,9,8,17,16,12,19,10,11/E:(1,2)(3,4)/rA:23cCCCCCCCCCOOCCCCCCCOCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s8;s7;s12;s13;s14;s15;s12s16;s17;d18;s6s18;s16;s16;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.41296 |
Area: | 471.323 |
Solvation: | -3.37012 |
Coulombic: | -41.3395 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 316.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.32 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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