Simaomicin alpha
Basic information
- CAS
100157-22-0- Standard SMILES
COc1c2c(c(O)c3c(=O)c4c(oc13)C(O)CCC4O)-c1c3c(c4cc(C)n(C)c(=O)c4c1O)OCOC3C2- InChIKey
DQPBSXMRMTWOAQ-UHFFFAOYSA-N- Molecular formula
- C28H25NO10
- Average molar mass
- 535.5 g/mol
- Monoisotopic mass
- 535.14784599
Overview
from an actinomycete strain; RN given refers to (7alpha,11beta,14alpha)-(+)-isomer; RN for cpd without isomeric designation not avail 11/90; structure given in first source
Names & identifiers
- Preferred name
- Simaomicin alpha
- IUPAC
- 3,7,10,28-tetrahydroxy-14-methoxy-24,25-dimethyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
- English name
- simaomicin alpha
- Molecular formula
- C28H25NO10
- Molecular weight
- 535.4988
Names & synonyms
Simaomicin alpha100157-22-0LL-D42067alphaRefChem:183067LL D42067alphaSCHEMBL29884429DTXSID3090523111,14,16,17-Tetrahydroxy-9-methoxy-2,3-dimethyl-7a,8,11,12,13,14-hexahydro-2H,6H-xantheno[2',3':6,7][1,3]benzodioxino[4,5-fg]isoquinoline-1,15-dione2H-Xantheno(2',3':6,7)(1,3)benzodioxino(4,5-fg)isoquinoline-1,15-dione, 7a,8,11,12,13,14-hedahydro-11,14,16,17-tetrahydroxy-9-methoxy-2,3-dimethyl-, (7aalpha,11beta,14alpha)-(+)-L D42067alpha
Database identifiers
- CAS
100157-22-0- PubChem CID
- 5487067
- DTXSID
DTXSID30905231
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 1
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,140
Chemistry & industry
Applications
DescriptionSimaomicin alpha is an actinomycete metabolite isolated from an actinomycete strain.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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