2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid

C28H39NO12 — CID 131875570

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid (PubChem CID 131875570) has the molecular formula C28H39NO12 and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 131875570
• Molecular Formula: C28H39NO12
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.25
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
• SMILES: CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCC(=O)O.NC(CO)(CO)CO
• InChI: InChI=1S/C24H28O9.C4H11NO3/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26;5-4(1-6,2-7)3-8/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26);6-8H,1-3,5H2/t13-,14-,17-,18-,20+,21-,22-,23+,24+;/m0./s1
• InChIKey: XASQYTBNKAPQRQ-UFZHVSJGSA-N
• XLogP: -0.82
• TPSA: 214.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid (CID 131875570) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCC(=O)O.NC(CO)(CO)CO.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid?

The InChIKey is XASQYTBNKAPQRQ-UFZHVSJGSA-N. The full InChI is InChI=1S/C24H28O9.C4H11NO3/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26;5-4(1-6,2-7)3-8/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26);6-8H,1-3,5H2/t13-,14-,17-,18-,20+,21-,22-,23+,24+;/m0./s1.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid has a molecular weight of 581.62 g/mol, XLogP of -0.82, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 131875570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).