[(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate

C29H34N2O7 — CID 129199761

IUPAC[(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
SMILESCc1ccc(O)c2c1C13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)NC(=O)[C@@H](O)c1ccccc1)C3O2
InChIInChI=1S/C29H34N2O7/c1-16-10-11-20(32)24-22(16)28-14-15-31(4)18(3)29(28,36)13-12-21(25(28)38-24)37-27(35)17(2)30-26(34)23(33)19-8-6-5-7-9-19/h5-12,17-18,23,25,32-33,36H,13-15H2,1-4H3,(H,30,34)/t17-,18+,23-,25?,28?,29+/m0/s1
InChIKeyJHPLVIZSIRMHSA-SEZMIAQISA-N
MW522.60 g/mol
LogP2.22
Rot. Bonds5

About [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate

[(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate (PubChem CID 129199761) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate.

Molecular Properties

Compound Name[(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
PubChem CID129199761
Molecular FormulaC29H34N2O7
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name[(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
SMILESCc1ccc(O)c2c1C13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)NC(=O)[C@@H](O)c1ccccc1)C3O2
InChIInChI=1S/C29H34N2O7/c1-16-10-11-20(32)24-22(16)28-14-15-31(4)18(3)29(28,36)13-12-21(25(28)38-24)37-27(35)17(2)30-26(34)23(33)19-8-6-5-7-9-19/h5-12,17-18,23,25,32-33,36H,13-15H2,1-4H3,(H,30,34)/t17-,18+,23-,25?,28?,29+/m0/s1
InChIKeyJHPLVIZSIRMHSA-SEZMIAQISA-N
XLogP2.22
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate?
The IUPAC name of [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate (CID 129199761) is [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate.
What is the SMILES notation for [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate?
The canonical SMILES for [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate is Cc1ccc(O)c2c1C13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](C)NC(=O)[C@@H](O)c1ccccc1)C3O2.
What is the InChIKey of [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate?
The InChIKey is JHPLVIZSIRMHSA-SEZMIAQISA-N. The full InChI is InChI=1S/C29H34N2O7/c1-16-10-11-20(32)24-22(16)28-14-15-31(4)18(3)29(28,36)13-12-21(25(28)38-24)37-27(35)17(2)30-26(34)23(33)19-8-6-5-7-9-19/h5-12,17-18,23,25,32-33,36H,13-15H2,1-4H3,(H,30,34)/t17-,18+,23-,25?,28?,29+/m0/s1.
What are the key properties of [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate?
[(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate has a molecular weight of 522.60 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 129199761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).