Vitas-M small molecule compound

1-[(8xi,9xi,14xi,16xi,17xi)-3-hydroxyspirosol-5-en-28-yl]butan-1-one

Catalog ID
STL526327
SMILES CCCC(=O)N1CC(C)CCC21OC1C([C@@H]2C)[C@@]2(C(C1)C1CC=C3[C@](C1CC2)(C)CCC(C3)O)C

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C31H49NO3 MW 483.73 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H49NO3/c1-6-7-27(34)32-18-19(2)10-15-31(32)20(3)28-26(35-31)17-25-23-9-8-21-16-22(33)11-13-29(21,4)24(23)12-14-30(25,28)5/h8,19-20,22-26,28,33H,6-7,9-18H2,1-5H3/t19?,20-,22?,23?,24?,25?,26?,28?,29-,30-,31?/m0/s1
InChIKey
FIZHQYRFEXOULK-OOVYSSAASA-N
Synonyms

1((2R4S5R6aR8aS8bR9S11aS12bS)4hydroxy56a8a9tetramethyl134566a6b788a8b911a1212a12bhexadecahydrospiro(naphtho(2145)indeno(21b)furan102piperidin)1yl)butan1one
1((7~(S)9~(S)13~(R))16hydroxy57913tetramethylspiro(5oxapentacyclo(10800^(29)0^(48)0^(1318))icos18ene62piperidine)1yl)butan1one
1((8xi9xi14xi16xi17xi)3hydroxyspirosol5en28yl)butan1one
135639157
CCCC(=O)N1C(C@H)(C)CC(C@@)21O(C@@H)1(C@H)((C@@H)2C)(C@@)2(C(C1)(C@@H)1CC=C3(C@)(C1CC2)(C)CC(C@@H)(C3)O)C
InChI=1SC31H49NO3c16727(34)321819(2)101531(32)20(3)2826(3531)17252398211622(33)111329(214)24(23)121430(2528)5h8192022262833H67918H215H3t19?2022?23?24?25?26?28?293031?m0s1
MFCD02925825
ZINC001772492017
ZINC001772492020

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.