RRX
Summary
| Name: | (3R)-beta,beta-caroten-3-ol |
| Synonyms: | beta-Cryptoxanthin |
| Formula: | C40 H56 O |
| Formal charge: | 0 |
| Formula weight: | 552.872 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-beta,beta-caroten-3-ol |
| OpenEye OEToolkits | 1.7.6 | (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC2CC(=C(\C=C\C(=C\C=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)C2)C |
| InChI | InChI | 1.03 | InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 |
| InChIKey | InChI | 1.03 | DMASLKHVQRHNES-FKKUPVFPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C |
| SMILES | CACTVS | 3.385 | CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | 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/C2=C(C[C@H](CC2(C)C)O)C)/C)/C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C |
