| SpectraBase Compound ID | 1DCliehfHDS |
|---|---|
| InChI | InChI=1S/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3 |
| InChIKey | VKXXPYARELKQOY-UHFFFAOYSA-N |
| Mol Weight | 506.7 g/mol |
| Molecular Formula | C29H46O7 |
| Exact Mass | 506.324354 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1bqlKQA5Wtz |
|---|---|
| Name | Methyl 3,7-bis(acetyloxy)-12-hydroxycholan-24-oate |
| CAS Registry Number | 3749-87-9 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H46O7 |
| InChI | InChI=1S/C29H46O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3 |
| InChIKey | VKXXPYARELKQOY-UHFFFAOYSA-N |
| Molecular Weight | 506.680 g/mol |
| SMILES | OC1C2(C(C(C)CCC(=O)OC)CCC2C2C(C1)C1(C(CC2OC(=O)C)CC(CC1)OC(=O)C)C)C |
| SPLASH | splash10-0w29-0094100000-f3b980e3677bf4d204fe |
| Source of Spectrum | W5-0-0-0 |
| Synonyms | 4-(3,7-diacetoxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)valeric acid methyl ester 4-(3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-hydroxy-, methyl ester, (3.alpha.,5.beta.,7.alpha.,12.alpha.)- Methyl 4-(3,7-diacetoxy-12-hydroxy-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 Methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate Methyl 4-(3,7-diacetyloxy-12-hydroxy-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 EINECS 223-151-6 |
| Wiley ID | 1399885 |