Kalopanax saponin H

C47H76O17CAS 128730-82-5913.11 g/mol

Open in Covalent MOL file
OOOOOHOHOOHOHHOOOHOHOOHOHOH
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C47H76O17
Molar mass
913.11 g/mol
Exact mass
912.5083 Da
logP
1.35Crippen estimate
Polar surface area
274.7 Ų
H-bond donors / acceptors
10 / 16
Rotatable bonds
9
Stereocentres
S, S, R, R, S, R, S, S, S, S, R, R, R, R, R, S, S, S, S, R, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
128730-82-5
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)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChIKey
AMXYFWUYMQOLRN-BHGPNLNISA-N
InChI
InChI=1S/C47H76O17/c1-22-30(51)36(63-38-34(55)33(54)32(53)26(19-48)61-38)35(56)39(60-22)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1

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Names and synonyms

1 names
  • Kalopanaxsaponin H

Work with Kalopanax saponin H

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

α-Hederin27013-91-889 % similar Macranthoidin A140360-29-885 % similar Raddeanin A89412-79-383 % similar Macranthoidin B136849-88-282 % similar Dipsacoside B33289-85-981 % similar Scabioside C17233-22-680 % similar Hederacoside C14216-03-678 % similar Hederacolchiside A1106577-39-378 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Pulsatilla saponin D68027-15-6

Elsewhere

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