(2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid

C28H31NO13 — CID 129200143

About (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid

(2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid (PubChem CID 129200143) has the molecular formula C28H31NO13 and a molecular weight of 589.55 g/mol. Its IUPAC name is (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid
• PubChem CID: 129200143
• Molecular Formula: C28H31NO13
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.18
• IUPAC Name: (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid
• SMILES: CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5)[C@H](OC(C)=O)C(=O)O[C@@H](C)C(=O)O
• InChI: InChI=1S/C28H31NO13/c1-12(24(33)34)38-25(35)21(39-13(2)30)22(40-14(3)31)26(36)41-17-7-8-28(37)18-11-15-5-6-16(32)20-19(15)27(28,23(17)42-20)9-10-29(18)4/h5-7,12,18,21-23,32,37H,8-11H2,1-4H3,(H,33,34)/t12-,18+,21-,22-,23?,27?,28+/m0/s1
• InChIKey: OVSUIODAMPZLSY-GSQCFONMSA-N
• XLogP: 0.09
• TPSA: 195.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid (CID 129200143) is (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid is CC(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5)[C@H](OC(C)=O)C(=O)O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid?

The InChIKey is OVSUIODAMPZLSY-GSQCFONMSA-N. The full InChI is InChI=1S/C28H31NO13/c1-12(24(33)34)38-25(35)21(39-13(2)30)22(40-14(3)31)26(36)41-17-7-8-28(37)18-11-15-5-6-16(32)20-19(15)27(28,23(17)42-20)9-10-29(18)4/h5-7,12,18,21-23,32,37H,8-11H2,1-4H3,(H,33,34)/t12-,18+,21-,22-,23?,27?,28+/m0/s1.

What are the key properties of (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid?

(2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid has a molecular weight of 589.55 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid is sourced from PubChem (CID 129200143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).