Bms 181532

HCID 461575

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Basic information

CAS: 146877-08-9
Standard SMILES: COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](CO)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)[C@H]3O)C2=O
InChIKey: BAPLCDADJPBLHC-FVWPOHCESA-N
Molecular formula: C34H33NO16
Average molar mass: 711.6 g/mol
Monoisotopic mass: 711.17993397

Names & identifiers

Preferred name: Bms 181532
IUPAC: (2R)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

Names & synonyms

BMS 181532BMS-181532146877-08-9DTXSID70163530D-Serine, N-((5-((6-deoxy-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-RefChem:120691DTXCID3086021(2R)-3-Hydroxy-2-[(5S,6S)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxamido]propanoic acid(2R)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acidD-Serine, N-[[5-[(6-deoxy-.beta.-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-, (5S-trans)-

Database identifiers

CAS: 146877-08-9
PubChem CID: 461575
DTXSID: DTXSID70163530

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 290 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 16
Rotatable bonds: 7
Heavy atoms: 51
Formal charge: 0
Complexity: 1,350

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