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Year of first isolation: |
2011 |
| Formula: | C27H44O7 |
| Molecular weight: | 480 |
| Occurence in plants: |
Cyanotis arachnoidea [Commelinaceae] »  ![Wikipedia: Cyanotis arachnoidea [Commelinaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@H]([C@@H]([C@H](C1)O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)C » 
| | IUPAC Name | (3S,4S,5R,9R,10R,13R,14S,17S)-3,4,14-trihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | UZVZTXQKURMXNJ-RVRVBGOXSA-N | | InChI | InChI=1S/C27H44O7/c1-23(2,32)10-9-20(30)26(5,33)19-8-13-27(34)16-14-18(29)21-22(31)17(28)7-11-24(21,3)15(16)6-12-25(19,27)4/h14-15,17,19-22,28,30-34H,6-13H2,1-5H3/t15-,17-,19-,20+,21-,22+,24+,25+,26+,27+/m0/s1 |
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| ESI-MS m/z (positive) | 481 [M+H]+, 463 [M+H-H2O]+, 445 [M+H-2H2O]+ |
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| C5D5N | | 01 | 36.2 | | 02 | 28.9 | | 03 | 74.4 | | 04 | 72.5 | | 05 | 60.2 | | 06 | 202.6 | | 07 | 122.8 | | 08 | 166.5 | | 09 | 46.8 | | 10 | 40.6 | | 11 | 20.8 | | 12 | 31.7 | | 13 | 48.0 | | 14 | 83.8 | | 15 | 31.7 | | 16 | 21.4 | | 17 | 50.1 | | 18 | 17.9 | | 19 | 14.6 | | 20 | 76.8 | | 21 | 21.4 | | 22 | 77.6 | | 23 | 27.5 | | 24 | 42.7 | | 25 | 69.5 | | 26 | 30.0 | | 27 | 30.0 |
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| C5D5N | | 01-Ha | 1.65 (m) | | 01-He | 1.65 (m) | | 02-Ha | 2.00 (m) | | 02-He | 2.00 (m) | | 03-H | 3.80 (m) | | 04-H | 4.34 (m) | | 05-H | 2.30 (br, d, 9.5) | | 07-H | 6.15 (br, s) | | 09-H | 3.03 (m) | | 11-Ha | 2.11 (m) | | 11-He | 2.45 (m) | | 12-Ha | 2.55 (m) | | 12-He | 2.55 (m) | | 15-Ha | 2.15 (m) | | 15-Hb | 2.15 (m) | | 16-Ha | 2.11 (m) | | 16-Hb | 2.46 (m) | | 17-H | 2.98 (m) | | 18-Me | 1.18 (s) | | 19-Me | 0.92 (s) | | 21-Me | 1.59 (s) | | 22-H | 3.90 (br, d, 8.1) | | 23-Ha | 1.75 (m) | | 23-Hb | 2.15 (m) | | 24-Ha | 1.85 (m) | | 24-Hb | 2.30 (m) | | 26-Me | 1.38 (s) | | 27-Me | 1.38 (s) |
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| M.P. | 211-213 °C ; | | [α]D27 | | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | |
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Permanent link to this datasheet: 3β,4α,14α,20R,22R,25-HEXAHYDROXY-5α-CHOLEST-7-EN-6-ONE
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