BIAdb Pavezan 2919

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{{Drugbox | IUPAC_name =(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline | PubChem = 83892 | DrugBank = | ChemSpiderID = | chemical_formula =C₆₃H₈₅NO₁₉ | molecular_weight = 1160.3443 | smiles = CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5CC(C(C(C5O)O)O)C(=O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC | synonyms = | density = | melting_point = | boiling_point = | solubility = | bioavailability = | protein_bound = | metabolism = | elimination_half-life = }}

[edit] Description

[edit] Source

N/A

[edit] Function

Unknown

[edit] General Properties

*Molecular Weight

1160.3443

*Exact Mass

1159.57158

*Molecular Formula

C₆₃H₈₅NO₁₉

*IUPAC NAME

(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(1R,2R,3S,4R,5S)-5-carboxy-2,3,4-trihydroxycyclohexyl]oxy-3,4-dihydroxyoxane-2-carboxylic acid;1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline

*Canonical Smiles

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5CC(C(C(C5O)O)O)C(=O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC

*Isomeric Smiles

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@@H]7C[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(=O)O)C)(C)C(=O)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC

*XLogP

N/A

*Hydrogen bond donor

8

*Hydrogen bond acceptor

20

*Rotational Bond Count

13

*Topological Polar Surface Area

308

[edit] External Links

• Pubchem

Link to BIAdb Database