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Chemical ID: 5578696
Chemical ID:
5578696
Name [?]:
methyl 4-(3,12-diacetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
SMILES [?]:
CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C
InChi [?]:
InChI=1/C29H46O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-26H,7-16H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,29,34,30,35,8,3,19,18,10,11,4,23,22,25,15,2,27,32,20,24,17,9,12,16,14,5,21,13,28,33,6,7,26,31/rA:35cCCCCCOOCCCCCCCCCCCCCCCCCCOCOCCOCOCC/rB:s1;s2;s3;s4;d5;s5;s7;s2;s9;s10;s11;s9s12;s13;s14;s15;s12s16;s17;s18;s19;s16s20;s21;s22;s23;s20s24;s24;s26;d27;s27;s21;s14;s31;d32;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H46O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 10 |
ZAP Information [?]
Total: | 13.6329 |
Area: | 710.608 |
Solvation: | -4.1323 |
Coulombic: | -55.7239 |
Bond Count [?]
All: | 38 |
Single: | 35 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 490.672 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 7.56 |
LogP (Chemaxon): | 4.63 |
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.
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