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Chemical ID: 4960980
Chemical ID:
4960980
Name [?]:
17-acetyl-10,13-dimethyl-1,2,6,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC(=O)C1CCC2C1(C=CC3C2CCC4=CC(=O)CCC34C)C
InChi [?]:
InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11-12,16-19H,4-8,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,14,13,5,6,19,10,20,9,16,2,15,17,12,4,7,11,21,8,3,18/rA:23cCCOCCCCCCCCCCCCCCOCCCCC/rB:s1;d2;s2;s4;s5;s6;s4s7;s8;d9;s10;s7s11;s12;s13;s14;d15;s16;d17;s17;s19;s11s15s20;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 8.79509 |
Area: | 476.67 |
Solvation: | -3.12166 |
Coulombic: | -16.355 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 312.446 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.8 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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