Basic information
- CAS
144789-03-7- Standard SMILES
OC12CCCCCCC3CCN4CCCC(CCCCCCC5CCN(CCC1)C2O5)C4O3- InChIKey
DAHFKODECRYGAQ-UHFFFAOYSA-N- Molecular formula
- C28H50N2O3
- Average molar mass
- 462.7 g/mol
- Monoisotopic mass
- 462.38214346
Overview
structure given in first source; isolated from the sponge Xestospongia sp.
Names & identifiers
- Preferred name
- Demethylxestospongine B
- IUPAC
- 9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol
- English name
- demethylxestospongine B
- Molecular formula
- C28H50N2O3
- Molecular weight
- 462.71
Names & synonyms
Demethylxestospongine B144789-03-7RefChem:131772octadecahydro-2h,5h,12ah,14h-1,23:11,13-diethano[1,11]dioxacycloicosino[10,9-b:20,19-b']dipyridin-4a(24ah)-olDTXSID509324089,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-1-ol1~3~,1~4~,1~7~,1~8~,1~9~,1~9a~,8~3~,8~4~,8~7~,8~8~,8~9~,8~9a~-Dodecahydro-1~2~H,1~6~H,8~2~H,8~6~H-1(2,9),8(9,2)-di(pyrido[2,1-b][1,3]oxazina)cyclotetradecaphan-1~9~-ol5H,17H-1,23:11,13-Diethano-2H,14H-(1,11)dioxacycloeicosino(2,3-b:12,13-b')dipyridin-4a(24aH)-ol, octadecahydro-, (4aS-(4aR*,11R*,12aS*,16aS*,23R*,24aS*))-(+)-Desmethylxestospongin B5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b']dipyridin-4a(24aH)-ol, octadecahydro-, (4aS,11S,12aR,16aR,23S,24aR)-
Database identifiers
- CAS
144789-03-7- PubChem CID
- 5702
- DTXSID
DTXSID50932408
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 45.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 604
Physicochemical properties
- Boiling point
- 595.6 · 595.6±50.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 14.2 · 14.20±0.20(Predicted)
Chemistry & industry
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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