(4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

C30H36N2O13 — CID 140789417

About (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 140789417) has the molecular formula C30H36N2O13 and a molecular weight of 632.62 g/mol. Its IUPAC name is (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 140789417
• Molecular Formula: C30H36N2O13
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.22
• IUPAC Name: (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)C(=O)O)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C30H36N2O13/c1-14(43-28(40)16(5-7-22(35)36)31-21(34)13-17(33)26(37)38)27(39)44-19-8-9-30(41)20-12-15-4-6-18(42-3)24-23(15)29(30,25(19)45-24)10-11-32(20)2/h4,6,8,14,16-17,20,25,33,41H,5,7,9-13H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)/t14-,16-,17-,20-,25-,29-,30+/m0/s1
• InChIKey: PJXWROGKSYHONU-XYHUUOBDSA-N
• XLogP: -0.37
• TPSA: 218.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CID 140789417) is (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](O)C(=O)O)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314.

What is the InChIKey of (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PJXWROGKSYHONU-XYHUUOBDSA-N. The full InChI is InChI=1S/C30H36N2O13/c1-14(43-28(40)16(5-7-22(35)36)31-21(34)13-17(33)26(37)38)27(39)44-19-8-9-30(41)20-12-15-4-6-18(42-3)24-23(15)29(30,25(19)45-24)10-11-32(20)2/h4,6,8,14,16-17,20,25,33,41H,5,7,9-13H2,1-3H3,(H,31,34)(H,35,36)(H,37,38)/t14-,16-,17-,20-,25-,29-,30+/m0/s1.

What are the key properties of (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 632.62 g/mol, XLogP of -0.37, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 140789417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).