2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid

C31H38N2O13 — CID 129161699

IUPAC2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CC(OC(=O)CCNC(=O)C(C)O)C(=O)OC(C)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C31H38N2O13/c1-15(34)27(37)32-11-8-22(35)45-20(29(40)43-16(2)28(38)39)14-23(36)44-19-7-9-31(41)21-13-17-5-6-18(42-4)25-24(17)30(31,26(19)46-25)10-12-33(21)3/h5-7,15-16,20-21,26,34,41H,8-14H2,1-4H3,(H,32,37)(H,38,39)/t15?,16?,20?,21-,26+,30+,31-/m1/s1
InChIKeyDBBCCKNRZHOXEL-YZNLYFCJSA-N
MW646.65 g/mol
LogP-0.28
Rot. Bonds12

About 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid

2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid (PubChem CID 129161699) has the molecular formula C31H38N2O13 and a molecular weight of 646.65 g/mol. Its IUPAC name is 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid
PubChem CID129161699
Molecular FormulaC31H38N2O13
Molecular Weight646.65 g/mol
Exact Mass646.24
IUPAC Name2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CC(OC(=O)CCNC(=O)C(C)O)C(=O)OC(C)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C31H38N2O13/c1-15(34)27(37)32-11-8-22(35)45-20(29(40)43-16(2)28(38)39)14-23(36)44-19-7-9-31(41)21-13-17-5-6-18(42-4)25-24(17)30(31,26(19)46-25)10-12-33(21)3/h5-7,15-16,20-21,26,34,41H,8-14H2,1-4H3,(H,32,37)(H,38,39)/t15?,16?,20?,21-,26+,30+,31-/m1/s1
InChIKeyDBBCCKNRZHOXEL-YZNLYFCJSA-N
XLogP-0.28
TPSA207.46 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid?
The IUPAC name of 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid (CID 129161699) is 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid.
What is the SMILES notation for 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid?
The canonical SMILES for 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)CC(OC(=O)CCNC(=O)C(C)O)C(=O)OC(C)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid?
The InChIKey is DBBCCKNRZHOXEL-YZNLYFCJSA-N. The full InChI is InChI=1S/C31H38N2O13/c1-15(34)27(37)32-11-8-22(35)45-20(29(40)43-16(2)28(38)39)14-23(36)44-19-7-9-31(41)21-13-17-5-6-18(42-4)25-24(17)30(31,26(19)46-25)10-12-33(21)3/h5-7,15-16,20-21,26,34,41H,8-14H2,1-4H3,(H,32,37)(H,38,39)/t15?,16?,20?,21-,26+,30+,31-/m1/s1.
What are the key properties of 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid?
2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid has a molecular weight of 646.65 g/mol, XLogP of -0.28, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4R,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]-2-[3-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid is sourced from PubChem (CID 129161699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).