Actinomycin D

C₆₂H₈₆N₁₂O₁₆CAS 50-76-01255.44 g/mol

Open in Covalent MOL file

Amide Ester Lactam Lactone Primary amine

Properties

Molecular formula: C₆₂H₈₆N₁₂O₁₆
Molar mass: 1255.44 g/mol
Exact mass: 1254.6285 Da
Melting point: 241.5–243 °C
pKa: 11.9
Water solubility: soluble
logP: 0.73Crippen estimate
Polar surface area: 360.0 Å²
H-bond donors / acceptors: 5 / 18
Rotatable bonds: 8
Stereocentres: R, S, R, S, S, S, R, S, S, Rin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed100% of notifiers
H350 May cause cancer78.4% of notifiers
H360 May damage fertility or the unborn child76.8% of notifiers

Aggregated from 194 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, P501

Identifiers

CAS number

50-76-0

SMILES

C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C

InChIKey

RJURFGZVJUQBHK-IIXSONLDSA-N

InChI

InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1

Weigh it out

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

Names and synonyms

1 names

Dactinomycin

Work with Actinomycin D

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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