beta-Rhodomycinone

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Basic information

CAS: 5012-65-7
Standard SMILES: CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O
InChIKey: XGUMQVUWZOLAQN-RNFJLKLCSA-N
Molecular formula: C20H18O8
Average molar mass: 386.4 g/mol
Monoisotopic mass: 386.10016753

Overview

beta-Rhodomycinone has been reported in Streptomyces galilaeus, Streptomyces purpurascens, and Streptomyces violaceus with data available.

Names & identifiers

Preferred name: beta-Rhodomycinone
IUPAC: (7S,9R,10R)-9-ethyl-4,6,7,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
English name: beta-Rhodomycinone
Molecular formula: C20H18O8
Molecular weight: 386.35

Names & synonyms

beta-Rhodomycinone5012-65-7(7S,9R,10R)-9-ethyl-4,6,7,9,10,11-hexahydroxy-8,10-dihydro-7H-tetracene-5,12-dioneDTXSID001982145,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,6,7,8,10,11-hexahydroxy-, (7R-(7alpha,8beta,10beta))-RefChem:119496DTXCID30120705(7R,8R,10S)-8-Ethyl-1,6,7,8,10,11-hexahydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione7,8,9,10-Tetrahydro-8β-ethyl-1,6,7β,8,10α,11-hexahydroxynaphthacene-5,12-dione5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,6,7,8,10,11-hexahydroxy-, (7R,8R,10S)-

Database identifiers

CAS: 5012-65-7
PubChem CID: 145771
DTXSID: DTXSID00198214
Nikkaji: J16.331G

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 156 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 1
Heavy atoms: 28
Formal charge: 0
Complexity: 667

Physicochemical properties

Melting point: 220 · 220-226 °C
Boiling point: 576.965 · 576.965±50.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.693 · 1.693±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 6.464 · 6.464±0.70(predicted)

Related reactions

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Compound notes

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