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

C51H58N2O20 — CID 162148624

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

(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-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-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate (PubChem CID 162148624) has the molecular formula C51H58N2O20 and a molecular weight of 1019.02 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-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-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-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-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate
• PubChem CID: 162148624
• Molecular Formula: C51H58N2O20
• Molecular Weight: 1019.02 g/mol
• Exact Mass: 1018.36
• IUPAC Name: (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-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-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-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](OC(C)=O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C26H29NO11.C18H21NO4.C7H8O5/c1-12(29)35-20(23(31)32)21(36-13(2)30)24(33)37-16-6-7-26(34)17-10-14-4-5-15(11-28)19-18(14)25(26,22(16)38-19)8-9-27(17)3;1-19-7-6-17-14-10-2-3-11(9-20)15(14)23-16(17)12(21)4-5-18(17,22)13(19)8-10;1-3-5(11-4(2)8)7(10)12-6(3)9/h4-6,17,20-22,28,34H,7-11H2,1-3H3,(H,31,32);2-3,13,16,20,22H,4-9H2,1H3;3,5H,1-2H3/t17-,20+,21+,22+,25+,26-;13-,16+,17+,18-;3-,5-/m110/s1
• InChIKey: ZKWYGOONNNXNIH-IMCQMDGDSA-N
• XLogP: 0.12
• TPSA: 308.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.02
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-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-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate (CID 162148624) is (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-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-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate.

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

The canonical SMILES for (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-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-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-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](OC(C)=O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.

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

The InChIKey is ZKWYGOONNNXNIH-IMCQMDGDSA-N. The full InChI is InChI=1S/C26H29NO11.C18H21NO4.C7H8O5/c1-12(29)35-20(23(31)32)21(36-13(2)30)24(33)37-16-6-7-26(34)17-10-14-4-5-15(11-28)19-18(14)25(26,22(16)38-19)8-9-27(17)3;1-19-7-6-17-14-10-2-3-11(9-20)15(14)23-16(17)12(21)4-5-18(17,22)13(19)8-10;1-3-5(11-4(2)8)7(10)12-6(3)9/h4-6,17,20-22,28,34H,7-11H2,1-3H3,(H,31,32);2-3,13,16,20,22H,4-9H2,1H3;3,5H,1-2H3/t17-,20+,21+,22+,25+,26-;13-,16+,17+,18-;3-,5-/m110/s1.

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

(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-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-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate has a molecular weight of 1019.02 g/mol, XLogP of 0.12, 9 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-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-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoic acid;[(3S,4S)-4-methyl-2,5-dioxooxolan-3-yl] acetate is sourced from PubChem (CID 162148624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).