(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride

C21H30Cl2N2O6 — CID 69122337

IUPAC(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride
SMILESCOc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N[C@@H](CO)C(=O)O)[C@H](O2)[C@]34CCN1C.Cl.Cl
InChIInChI=1S/C21H28N2O6.2ClH/c1-23-6-5-21-11-3-4-12(22-13(9-24)20(26)27)19(21)29-18-15(25)8-16(28-2)10(17(18)21)7-14(11)23;;/h8,11-14,19,22,24-25H,3-7,9H2,1-2H3,(H,26,27);2*1H/t11-,12-,13-,14+,19-,21-;;/m0../s1
InChIKeyRRPKLKAQMPSGCJ-IOGWZNQHSA-N
MW477.39 g/mol
LogP1.32
Rot. Bonds5

About (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride

(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride (PubChem CID 69122337) has the molecular formula C21H30Cl2N2O6 and a molecular weight of 477.39 g/mol. Its IUPAC name is (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride
PubChem CID69122337
Molecular FormulaC21H30Cl2N2O6
Molecular Weight477.39 g/mol
Exact Mass476.15
IUPAC Name(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride
SMILESCOc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N[C@@H](CO)C(=O)O)[C@H](O2)[C@]34CCN1C.Cl.Cl
InChIInChI=1S/C21H28N2O6.2ClH/c1-23-6-5-21-11-3-4-12(22-13(9-24)20(26)27)19(21)29-18-15(25)8-16(28-2)10(17(18)21)7-14(11)23;;/h8,11-14,19,22,24-25H,3-7,9H2,1-2H3,(H,26,27);2*1H/t11-,12-,13-,14+,19-,21-;;/m0../s1
InChIKeyRRPKLKAQMPSGCJ-IOGWZNQHSA-N
XLogP1.32
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride (CID 69122337) is (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride is COc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@H](N[C@@H](CO)C(=O)O)[C@H](O2)[C@]34CCN1C.Cl.Cl.
What is the InChIKey of (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride?
The InChIKey is RRPKLKAQMPSGCJ-IOGWZNQHSA-N. The full InChI is InChI=1S/C21H28N2O6.2ClH/c1-23-6-5-21-11-3-4-12(22-13(9-24)20(26)27)19(21)29-18-15(25)8-16(28-2)10(17(18)21)7-14(11)23;;/h8,11-14,19,22,24-25H,3-7,9H2,1-2H3,(H,26,27);2*1H/t11-,12-,13-,14+,19-,21-;;/m0../s1.
What are the key properties of (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride?
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride has a molecular weight of 477.39 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-11-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-hydroxypropanoic acid;dihydrochloride is sourced from PubChem (CID 69122337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).