(3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane

C32H41N3O14 — CID 160561036

About (3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane

(3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane (PubChem CID 160561036) has the molecular formula C32H41N3O14 and a molecular weight of 691.69 g/mol. Its IUPAC name is (3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane.

Molecular Properties

• Compound Name: (3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane
• PubChem CID: 160561036
• Molecular Formula: C32H41N3O14
• Molecular Weight: 691.69 g/mol
• Exact Mass: 691.26
• IUPAC Name: (3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane
• SMILES: C.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCNC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(OC(=O)CCNC(=O)[C@@H](O)CC(=O)O)[C@H]1C5
• InChI: InChI=1S/C31H37N3O14.CH4/c1-34-11-8-30-25-15-2-3-16(35)26(25)47-27(30)19(46-23(42)5-9-32-28(44)17(36)13-21(38)39)4-7-31(30,20(34)12-15)48-24(43)6-10-33-29(45)18(37)14-22(40)41;/h2-4,17-18,20,27,35-37H,5-14H2,1H3,(H,32,44)(H,33,45)(H,38,39)(H,40,41);1H4/t17-,18-,20+,27-,30-,31+;/m0./s1
• InChIKey: QZHRWADXWMBNFU-OFCKYDLZSA-N
• XLogP: -0.92
• TPSA: 258.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.69
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane (CID 160561036) is (3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane.

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

The canonical SMILES for (3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane is C.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCNC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(OC(=O)CCNC(=O)[C@@H](O)CC(=O)O)[C@H]1C5.

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

The InChIKey is QZHRWADXWMBNFU-OFCKYDLZSA-N. The full InChI is InChI=1S/C31H37N3O14.CH4/c1-34-11-8-30-25-15-2-3-16(35)26(25)47-27(30)19(46-23(42)5-9-32-28(44)17(36)13-21(38)39)4-7-31(30,20(34)12-15)48-24(43)6-10-33-29(45)18(37)14-22(40)41;/h2-4,17-18,20,27,35-37H,5-14H2,1H3,(H,32,44)(H,33,45)(H,38,39)(H,40,41);1H4/t17-,18-,20+,27-,30-,31+;/m0./s1.

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

(3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane has a molecular weight of 691.69 g/mol, XLogP of -0.92, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[3-[[(4R,4aS,7aR,12bS)-4a-[3-[[(2S)-3-carboxy-2-hydroxypropanoyl]amino]propanoyloxy]-9-hydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;methane is sourced from PubChem (CID 160561036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).