8CT
Summary
Name: | (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene |
Formula: | C40 H56 |
Formal charge: | 0 |
Formula weight: | 536.873 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene |
OpenEye OEToolkits | 2.0.6 | 1,3,3-trimethyl-2-[(1~{E},3~{E},5~{Z},7~{Z},9~{Z},11~{E},13~{Z},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R})-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC=1CCCC(C=1[C@H]=[C@H]C(=[C@H][C@H]=[C@H]C(C)=[C@H][C@H]=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(C)[C@H]=[C@H]C2C(C)=CCCC2(C)C)C)(C)C |
InChI | InChI | 1.03 | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11-,19-13-,20-14-,27-25+,28-26+,31-17+,32-18-,33-21+,34-22+/t37-/m0/s1 |
InChIKey | InChI | 1.03 | ANVAOWXLWRTKGA-GZSHKXEASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=C/C=C\C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)\C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C |
SMILES | CACTVS | 3.385 | CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=C[CH]2C(=CCCC2(C)C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\C(=C/C=C\C=C(/C)\C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)\C)/C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C |