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Chemical ID: 4573103
Chemical ID:
4573103
Name [?]:
ethyl 2-(3-acetoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)-3-nitrido-propanoate
SMILES [?]:
CCOC(=O)C(=C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C#N
InChi [?]:
InChI=1/C26H35NO4/c1-5-30-24(29)20(15-27)22-9-8-21-19-7-6-17-14-18(31-16(2)28)10-12-25(17,3)23(19)11-13-26(21,22)4/h6,18-19,21,23H,5,7-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,28,29,2,17,16,9,8,21,13,20,12,23,30,25,18,22,15,6,10,7,14,4,19,11,31,26,5,3,24/rA:31cCCOCOCCCCCCCCCCCCCCCCCCOCOCCCCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;s9;s7s10;s11;s12;s13;s10s14;s15;s16;d17;s14s18;s19;s20;s21;s18s22;s22;s24;d25;s25;s19;s11;s6;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H35NO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 13.0553 |
Area: | 639.488 |
Solvation: | -2.93184 |
Coulombic: | -43.3088 |
Bond Count [?]
All: | 34 |
Single: | 29 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 425.56 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.72 |
LogP (Chemaxon): | 3.95 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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