3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid

C41H49NO16 — CID 162802763

About 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162802763) has the molecular formula C41H49NO16 and a molecular weight of 811.83 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162802763
• Molecular Formula: C41H49NO16
• Molecular Weight: 811.83 g/mol
• Exact Mass: 811.31
• IUPAC Name: 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@@H](OCCCO)[C@@H]5O)c(Cc5cccc(O)c5)cc4OC[C@@H]31)OCO2
• InChI: InChI=1S/C41H49NO16/c1-21(2)11-27-36-25(15-31-38(27)54-20-53-31)28-18-51-30-14-23(12-22-5-3-6-24(44)13-22)29(16-26(30)37(28)56-36)57-58-40-35(48)39(49-9-4-8-43)32(55-41(40)50-10-7-42)19-52-34(47)17-33(45)46/h3,5-6,13-16,21,28,32,35,37,39-41,43-44,48H,4,7-12,17-20,42H2,1-2H3,(H,45,46)/t28-,32+,35-,37+,39+,40-,41+/m0/s1
• InChIKey: MSXZRVWEHWOWLC-GTZJPBGPSA-N
• XLogP: 3.05
• TPSA: 233.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.83
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162802763) is 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid is CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@@H](OCCCO)[C@@H]5O)c(Cc5cccc(O)c5)cc4OC[C@@H]31)OCO2.

What is the InChIKey of 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is MSXZRVWEHWOWLC-GTZJPBGPSA-N. The full InChI is InChI=1S/C41H49NO16/c1-21(2)11-27-36-25(15-31-38(27)54-20-53-31)28-18-51-30-14-23(12-22-5-3-6-24(44)13-22)29(16-26(30)37(28)56-36)57-58-40-35(48)39(49-9-4-8-43)32(55-41(40)50-10-7-42)19-52-34(47)17-33(45)46/h3,5-6,13-16,21,28,32,35,37,39-41,43-44,48H,4,7-12,17-20,42H2,1-2H3,(H,45,46)/t28-,32+,35-,37+,39+,40-,41+/m0/s1.

What are the key properties of 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 811.83 g/mol, XLogP of 3.05, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-4-hydroxy-5-[[(1R,12S)-16-[(3-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-15-yl]peroxy]-3-(3-hydroxypropoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162802763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).