(2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid

C32H42N2O12 — CID 129184540

About (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid

(2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid (PubChem CID 129184540) has the molecular formula C32H42N2O12 and a molecular weight of 646.69 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid
• PubChem CID: 129184540
• Molecular Formula: C32H42N2O12
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.27
• IUPAC Name: (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid
• SMILES: Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CC(CC(=O)CCNC(=O)[C@H](C)O)C(=O)O[C@@H](C)C(=O)O)[C@@H]3O2
• InChI: InChI=1S/C32H42N2O12/c1-16-6-7-22(37)26-25(16)31-11-13-34(5)19(4)32(31,43)10-8-23(27(31)46-26)45-24(38)15-20(30(42)44-18(3)29(40)41)14-21(36)9-12-33-28(39)17(2)35/h6-8,17-20,27,35,37,43H,9-15H2,1-5H3,(H,33,39)(H,40,41)/t17-,18-,19+,20?,27-,31-,32+/m0/s1
• InChIKey: IQUXVUOHOYMDCZ-RIONJDQPSA-N
• XLogP: 0.85
• TPSA: 209.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid (CID 129184540) is (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CC(CC(=O)CCNC(=O)[C@H](C)O)C(=O)O[C@@H](C)C(=O)O)[C@@H]3O2.

What is the InChIKey of (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid?

The InChIKey is IQUXVUOHOYMDCZ-RIONJDQPSA-N. The full InChI is InChI=1S/C32H42N2O12/c1-16-6-7-22(37)26-25(16)31-11-13-34(5)19(4)32(31,43)10-8-23(27(31)46-26)45-24(38)15-20(30(42)44-18(3)29(40)41)14-21(36)9-12-33-28(39)17(2)35/h6-8,17-20,27,35,37,43H,9-15H2,1-5H3,(H,33,39)(H,40,41)/t17-,18-,19+,20?,27-,31-,32+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid?

(2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid has a molecular weight of 646.69 g/mol, XLogP of 0.85, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid is sourced from PubChem (CID 129184540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).