Leptomycin

C₃₃H₄₈O₆CAS 87081-35-4540.74 g/mol

Open in Covalent MOL file

Alcohol Alkene Carboxylic acid Ester Ketone Lactone

Properties

Molecular formula: C₃₃H₄₈O₆
Molar mass: 540.74 g/mol
Exact mass: 540.3451 Da
logP: 6.78Crippen estimate
Polar surface area: 100.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 15
Stereocentres: R, R, S, R, S, S, Sin SMILES atom order
Double bonds: Z, E, E, E, EE/Z, in SMILES order

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H331 Toxic if inhaled100% of notifiers
H370 Causes damage to organs100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P308+P316, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

87081-35-4

SMILES

CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C

InChIKey

YACHGFWEQXFSBS-XYERBDPFSA-N

InChI

InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1

Weigh it out

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

Names and synonyms

12 names

2,10,12,16,18-Nonadecapentaenoic acid, 19-[(2S,3S)-3,6-dihydro-3-methyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-, (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-
2,10,12,16,18-Nonadecapentaenoic acid, 19-(3,6-dihydro-3-methyl-6-oxo-2H-pyran-2-yl)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-
(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,6-Dihydro-3-methyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-2,10,12,16,18-nonadecapentaenoic acid
Leptomycin B
Elactocin
PD 114720
Antibiotic CL 1957A
NSC 364372
CI 940
CL 1957A
Antibiotic CI 940
Mantuamycin

Work with Leptomycin

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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