chempirical

Cytochalasin B

C29H37NO5CAS 14930-96-2479.62 g/mol

Open in Covalent MOL file
NHOOOHOHO
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C29H37NO5
Molar mass
479.62 g/mol
Exact mass
479.2672 Da
Melting point
218–221 °C
logP
4.33Crippen estimate
Polar surface area
99.3 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2
Stereocentres
S, S, S, S, R, R, S, Sin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
14930-96-2
SMILES
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)N=C(O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIKey
GBOGMAARMMDZGR-TYHYBEHESA-N
InChI
InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 2H-Oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione, 6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-, (3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-
  • 2H-Oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione, 16-benzyl-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-, (E,E)-(5R,9R,12aS,13S,15S,15aS,16S,18aS)-
  • 24-Oxa[14]cytochalasa-6(12),13,21-triene-1,23-dione, 7,20-dihydroxy-16-methyl-10-phenyl-, (7S,13E,16R,20R,21E)-
  • (3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-6,7,8,9,10,12a,13,14,15,15a,16,17-Dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione
  • Phomin
  • 2H-Oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione, 6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-, [5R-(3E,5R*,9R*,11E,12aS*,13S*,15S*,15aS*,16S*,18aS*)]-
  • NSC 107658

Work with Cytochalasin 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

Elsewhere

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