chempirical

Macranthoidin B

C65H106O32CAS 136849-88-21399.53 g/mol

Open in Covalent MOL file
OOOOOHOOOOOOHHOOHOHOHOHOHOHOHOHOOHOOOHOHOOHOHOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C65H106O32
Molar mass
1399.53 g/mol
Exact mass
1398.6667 Da
logP
-5.75Crippen estimate
Polar surface area
512.2 Ų
H-bond donors / acceptors
19 / 32
Rotatable bonds
17
Stereocentres
S, S, R, R, S, R, S, S, S, S, R, R, R, R, R, S, S, S, S, R, S, S, R, R, R, S, S, R, S, R, R, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
136849-88-2
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
InChIKey
RKINZCVTEPSBCI-ZBXZRPIVSA-N
InChI
InChI=1S/C65H106O32/c1-25-36(71)51(95-55-48(83)44(79)50(31(21-68)91-55)94-54-46(81)42(77)39(74)30(20-67)90-54)49(84)57(88-25)96-52-37(72)28(70)22-86-58(52)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-56-47(82)43(78)40(75)32(92-56)23-87-53-45(80)41(76)38(73)29(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3/t25-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65-/m0/s1

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

Work with Macranthoidin B

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

Macranthoidin A140360-29-897 % similar Hederacoside C14216-03-695 % similar Raddeanoside R8124961-61-185 % similar Hederasaponin B36284-77-285 % similar Asperosaponin vi39524-08-883 % similar Kalopanax saponin H128730-82-582 % similar Pulsatilla saponin D68027-15-675 % similar Gypsoside15588-68-875 % similar

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

Elsewhere

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