(2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate

C₇₄H₈₅N₃O₂₅ — CID 160570027

About (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate

(2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate (PubChem CID 160570027) has the molecular formula C₇₄H₈₅N₃O₂₅ and a molecular weight of 1416.49 g/mol. Its IUPAC name is (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate.

Molecular Properties

• Compound Name: (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate
• PubChem CID: 160570027
• Molecular Formula: C₇₄H₈₅N₃O₂₅
• Molecular Weight: 1416.49 g/mol
• Exact Mass: 1415.55
• IUPAC Name: (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C(=O)OC(=O)[C@H]1C.CC(=O)O[C@H](C(=O)O)[C@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(=O)O[C@H](C(=O)O)[C@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C25H29NO8.C24H27NO9.C18H21NO3.C7H8O5/c1-12-5-6-15-11-17-25(31)8-7-16(33-23(30)13(2)20(22(28)29)32-14(3)27)21-24(25,9-10-26(17)4)18(15)19(12)34-21;1-11(18(21(28)29)32-12(2)26)22(30)33-15-6-7-24(31)16-10-13-4-5-14(27)19-17(13)23(24,20(15)34-19)8-9-25(16)3;1-10-3-4-11-9-13-18(21)6-5-12(20)16-17(18,7-8-19(13)2)14(11)15(10)22-16;1-3-5(11-4(2)8)7(10)12-6(3)9/h5-7,13,17,20-21,31H,8-11H2,1-4H3,(H,28,29);4-6,11,16,18,20,27,31H,7-10H2,1-3H3,(H,28,29);3-4,13,16,21H,5-9H2,1-2H3;3,5H,1-2H3/t13-,17+,20-,21-,24-,25+;11-,16+,18-,20-,23-,24+;13-,16+,17+,18-;3-,5-/m0010/s1
• InChIKey: RAKSFAWFOYMXSF-VIXFAWEOSA-N
• XLogP: 3.32
• TPSA: 384.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.49
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate?

The IUPAC name of (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate (CID 160570027) is (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate.

What is the SMILES notation for (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate?

The canonical SMILES for (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate is CC(=O)O[C@@H]1C(=O)OC(=O)[C@H]1C.CC(=O)O[C@H](C(=O)O)[C@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(=O)O[C@H](C(=O)O)[C@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate?

The InChIKey is RAKSFAWFOYMXSF-VIXFAWEOSA-N. The full InChI is InChI=1S/C25H29NO8.C24H27NO9.C18H21NO3.C7H8O5/c1-12-5-6-15-11-17-25(31)8-7-16(33-23(30)13(2)20(22(28)29)32-14(3)27)21-24(25,9-10-26(17)4)18(15)19(12)34-21;1-11(18(21(28)29)32-12(2)26)22(30)33-15-6-7-24(31)16-10-13-4-5-14(27)19-17(13)23(24,20(15)34-19)8-9-25(16)3;1-10-3-4-11-9-13-18(21)6-5-12(20)16-17(18,7-8-19(13)2)14(11)15(10)22-16;1-3-5(11-4(2)8)7(10)12-6(3)9/h5-7,13,17,20-21,31H,8-11H2,1-4H3,(H,28,29);4-6,11,16,18,20,27,31H,7-10H2,1-3H3,(H,28,29);3-4,13,16,21H,5-9H2,1-2H3;3,5H,1-2H3/t13-,17+,20-,21-,24-,25+;11-,16+,18-,20-,23-,24+;13-,16+,17+,18-;3-,5-/m0010/s1.

What are the key properties of (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate?

(2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate has a molecular weight of 1416.49 g/mol, XLogP of 3.32, 11 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-4-[[(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]-2-acetyloxy-3-methyl-4-oxobutanoic acid;(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S,3S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-3-methyl-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate is sourced from PubChem (CID 160570027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160570027 — identifiers, structure, computed properties (public domain)

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