Apratoxin A

C45H69N5O8SCAS 350791-64-9840.13 g/mol

Open in Covalent MOL file
ONOONSONHONONOOH
AlcoholAlkeneAmideEsterEtherLactamLactoneSulfide

Properties

Molecular formula
C45H69N5O8S
Molar mass
840.13 g/mol
Exact mass
839.4867 Da
logP
5.28Crippen estimate
Polar surface area
158.1 Ų
H-bond donors / acceptors
2 / 10
Rotatable bonds
5
Stereocentres
S, S, S, S, S, S, S, S, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES 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
350791-64-9
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\C)C)O)C)C(C)(C)C
InChIKey
KXUJXPZXILTXDA-CKIYSKEDSA-N
InChI
InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1

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

Work with Apratoxin A

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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