Nemorubicin

C32H37NO13CAS 108852-90-0643.64 g/mol

Open in Covalent MOL file
OOOHHOOOHOOHONOOOHO
AcetalAlcoholEtherKetonePhenolTertiary amine

Properties

Molecular formula
C32H37NO13
Molar mass
643.64 g/mol
Exact mass
643.2265 Da
logP
0.35Crippen estimate
Polar surface area
201.8 Ų
H-bond donors / acceptors
5 / 14
Rotatable bonds
7
Stereocentres
S, S, R, S, S, S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
108852-90-0
SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCO[C@H](OC)C2)[C@H](O)[C@H](C)O1
InChIKey
CTMCWCONSULRHO-UHQPFXKFSA-N
InChI
InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-[(2S)-2-methoxy-4-morpholinyl]-α-L-lyxo-hexopyranosyl]oxy]-, (8S,10S)-
  • 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-(2-methoxy-4-morpholinyl)-α-L-lyxo-hexopyranosyl]oxy]-, [8S-[8α,10α(R*)]]-
  • 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-[(2S)-2-methoxy-4-morpholinyl]-α-L-lyxo-hexopyranosyl]oxy]-, (8S,10S)-
  • (8S,10S)-7,8,9,10-Tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-[(2S)-2-methoxy-4-morpholinyl]-α-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione
  • FCE 23762
  • (1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-[(S)-2-methoxymorpholino]-α-L-lyxo-hexopyranoside
  • DMM Dox
  • PNU 152243
  • MMRDX
  • Methoxymorpholinyldoxorubicin

Work with Nemorubicin

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

Doxorubicin23214-92-873 % similar Epirubicin56420-45-273 % similar Doxorubicin hydrochloride25316-40-971 % similar Epirubicin hydrochloride56390-09-171 % similar Pirarubicin72496-41-465 % similar Berubicin677017-23-163 % similar Daunorubicin20830-81-361 % similar Daunorubicin hydrochloride23541-50-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook