[(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane

C33H49N5O7 — CID 159862152

About [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane

[(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane (PubChem CID 159862152) has the molecular formula C33H49N5O7 and a molecular weight of 627.78 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane
• PubChem CID: 159862152
• Molecular Formula: C33H49N5O7
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.36
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane
• SMILES: C.C.Cc1ccc(C)c2c1O[C@H]1C(OC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CCNC(=O)[C@H](C)O)=CC[C@@]3(O)[C@@H](C)N(C)CC[C@]213
• InChI: InChI=1S/C31H41N5O7.2CH4/c1-17-6-7-18(2)26-25(17)30-11-13-36(5)20(4)31(30,41)10-8-23(27(30)43-26)42-29(40)22(14-21-15-32-16-34-21)35-24(38)9-12-33-28(39)19(3)37;;/h6-8,15-16,19-20,22,27,37,41H,9-14H2,1-5H3,(H,32,34)(H,33,39)(H,35,38);2*1H4/t19-,20+,22-,27-,30-,31+;;/m0../s1
• InChIKey: NRHBEUIACRNSAI-ZVARUBNKSA-N
• XLogP: 2.20
• TPSA: 166.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane (CID 159862152) is [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane?

The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane is C.C.Cc1ccc(C)c2c1O[C@H]1C(OC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CCNC(=O)[C@H](C)O)=CC[C@@]3(O)[C@@H](C)N(C)CC[C@]213.

What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane?

The InChIKey is NRHBEUIACRNSAI-ZVARUBNKSA-N. The full InChI is InChI=1S/C31H41N5O7.2CH4/c1-17-6-7-18(2)26-25(17)30-11-13-36(5)20(4)31(30,41)10-8-23(27(30)43-26)42-29(40)22(14-21-15-32-16-34-21)35-24(38)9-12-33-28(39)19(3)37;;/h6-8,15-16,19-20,22,27,37,41H,9-14H2,1-5H3,(H,32,34)(H,33,39)(H,35,38);2*1H4/t19-,20+,22-,27-,30-,31+;;/m0../s1.

What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane?

[(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane has a molecular weight of 627.78 g/mol, XLogP of 2.20, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-3,4,9,12-tetramethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate;methane is sourced from PubChem (CID 159862152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).