chempirical

(3Beta,5alpha,11alpha,12beta,14beta,17alpha)-12-(acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabinohexopyranosyl]oxy]-8,14-epoxy-11-(2-methyl-1-oxobutoxy)pregnan-20-one

C42H66O14CAS 191729-45-0794.98 g/mol

Open in Covalent MOL file
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AcetalAlcoholEpoxideEsterEtherKetone

Properties

Molecular formula
C42H66O14
Molar mass
794.98 g/mol
Exact mass
794.4453 Da
logP
4.02Crippen estimate
Polar surface area
178.0 Ų
H-bond donors / acceptors
2 / 14
Rotatable bonds
11
Stereocentres
S, S, S, S, S, S, R, R, S, S, R, R, R, R, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number
191729-45-0
SMILES
CCC(C)C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@H]([C@]5([C@@H]1OC(=O)C)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)OC)O)OC)C
InChIKey
HRSFCYYMBMDMOU-ZIAOJATMSA-N
InChI
InChI=1S/C42H66O14/c1-11-20(2)37(47)54-34-35-39(7)15-13-26(53-29-19-28(48-9)32(23(5)50-29)55-38-31(46)33(49-10)30(45)22(4)51-38)18-25(39)12-16-41(35)42(56-41)17-14-27(21(3)43)40(42,8)36(34)52-24(6)44/h20,22-23,25-36,38,45-46H,11-19H2,1-10H3/t20?,22-,23-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with (3Beta,5alpha,11alpha,12beta,14beta,17alpha)-12-(acetyloxy)-3-[[2,6-dideoxy-4-O-(6-deoxy-3-O-methyl-beta-D-allopyranosyl)-3-O-methyl-beta-D-arabinohexopyranosyl]oxy]-8,14-epoxy-11-(2-methyl-1-oxobutoxy)pregnan-20-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

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Elsewhere

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