Benzo(a)heptalen-9(5H)-one, 7-(alpha-L-arabinosylamino)-6,7-dihydro-1,2,3-trimethoxy-10-(methylthio)-, (S)-
Basic information
- CAS
76155-18-5- Standard SMILES
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(NC1OCC(O)C(O)C1O)CC2- InChIKey
AQHVYUQJVBQVPK-UHFFFAOYSA-N- Molecular formula
- C25H31NO8S
- Average molar mass
- 505.6 g/mol
- Monoisotopic mass
- 505.17703812
Names & identifiers
- Preferred name
- Benzo(a)heptalen-9(5H)-one, 7-(alpha-L-arabinosylamino)-6,7-dihydro-1,2,3-trimethoxy-10-(methylthio)-, (S)-
- IUPAC
- 1,2,3-trimethoxy-10-methylsulfanyl-7-[(3,4,5-trihydroxyoxan-2-yl)amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one
- English name
- (S)-7-(α-L-Arabinopyranosylamino)-6,7-dihydro-1,2,3-trimethoxy-10-(methylthio)benzo[a]heptalen-9(5H)-one
- Molecular formula
- C25H31NO8S
- Molecular weight
- 505.58
Names & synonyms
76155-18-5Benzo(a)heptalen-9(5H)-one, 7-(alpha-L-arabinosylamino)-6,7-dihydro-1,2,3-trimethoxy-10-(methylthio)-, (S)-Colchicine, N-(alpha-L-arabinopyranosyl)-N-deacetyl-10-demethoxy-10-(methylthio)-RefChem:326068DTXSID60997503N-[1,2,3-Trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]pentopyranosylamineN-(α-L-Arabinopyranosyl)-N-deacetyl-10-demethoxy-10-(methylthio)colchicine(S)-7-(α-L-Arabinopyranosylamino)-6,7-dihydro-1,2,3-trimethoxy-10-(methylthio)benzo[a]heptalen-9(5H)-one(S)-7-[(α-L-Arabinopyranosyl)amino]-6,7-dihydro-1,2,3-trimethoxy-10-(methylthio)benzo[a]heptalen-9(5H)-oneBenzo[a]heptalen-9(5H)-one, 7-(α-L-arabinopyranosylamino)-6,7-dihydro-1,2,3-trimethoxy-10-(methylthio)-, (S)- (9CI)
Database identifiers
- CAS
76155-18-5- PubChem CID
- 53457
- DTXSID
DTXSID60997503
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 876
Physicochemical properties
- Boiling point
- 797.8 · 797.8±60.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 13.33 · 13.33±0.70(Predicted)
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Compound notes
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