(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid

C29H35NO12 — CID 129199090

About (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid

(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid (PubChem CID 129199090) has the molecular formula C29H35NO12 and a molecular weight of 589.59 g/mol. Its IUPAC name is (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid
• PubChem CID: 129199090
• Molecular Formula: C29H35NO12
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.22
• IUPAC Name: (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid
• SMILES: C[C@H](OC(=O)[C@H](CC(=O)O)OC(=O)OC(C)(C)C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C29H35NO12/c1-14(38-25(35)18(13-20(32)33)40-26(36)42-27(2,3)4)24(34)39-17-8-9-29(37)19-12-15-6-7-16(31)22-21(15)28(29,23(17)41-22)10-11-30(19)5/h6-8,14,18-19,23,31,37H,9-13H2,1-5H3,(H,32,33)/t14-,18-,19+,23-,28-,29+/m0/s1
• InChIKey: QZOMALVFQGLKAR-MLLNQGRESA-N
• XLogP: 1.94
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid (CID 129199090) is (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid is C[C@H](OC(=O)[C@H](CC(=O)O)OC(=O)OC(C)(C)C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid?

The InChIKey is QZOMALVFQGLKAR-MLLNQGRESA-N. The full InChI is InChI=1S/C29H35NO12/c1-14(38-25(35)18(13-20(32)33)40-26(36)42-27(2,3)4)24(34)39-17-8-9-29(37)19-12-15-6-7-16(31)22-21(15)28(29,23(17)41-22)10-11-30(19)5/h6-8,14,18-19,23,31,37H,9-13H2,1-5H3,(H,32,33)/t14-,18-,19+,23-,28-,29+/m0/s1.

What are the key properties of (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid?

(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid has a molecular weight of 589.59 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid is sourced from PubChem (CID 129199090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).