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Chemical ID: 6634726
Chemical ID:
6634726
Name [?]:
(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) benzoate
SMILES [?]:
CC12CCC3c4ccc(cc4CCC3C1CCC2OC(=O)c5ccccc5)OC(=O)c6ccccc6
InChi [?]:
InChI=1/C32H32O4/c1-32-19-18-26-25-15-13-24(35-30(33)21-8-4-2-5-9-21)20-23(25)12-14-27(26)28(32)16-17-29(32)36-31(34)22-10-6-3-7-11-22/h2-11,13,15,20,26-29H,12,14,16-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,34,25,33,35,24,26,32,36,23,27,12,8,13,7,16,17,4,3,10,31,22,11,9,6,5,14,15,18,29,20,2,30,21,28,19/E:(4,5)(6,7)(8,9)(10,11)/rA:36cCCCCCCCCCCCCCCCCCCOCOCCCCCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s5s13;s2s14;s15;s16;s2s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s9;s28;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H32O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 15.4935 |
Area: | 718.317 |
Solvation: | -2.4644 |
Coulombic: | -45.5664 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 480.594 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 8.6 |
LogP (Chemaxon): | 7.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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