3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid

C39H45NO16 — CID 162803477

IUPAC3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]5O)cc(Cc5ccc(O)cc5)c4OC[C@@H]31)O[C@@H](CO)O2
InChIInChI=1S/C39H45NO16/c1-18(2)9-24-35-23(13-27-37(24)53-31(15-41)51-27)26-16-50-34-20(10-19-3-5-21(42)6-4-19)11-22(12-25(34)36(26)54-35)55-56-38-33(47)32(46)28(52-39(38)48-8-7-40)17-49-30(45)14-29(43)44/h3-6,11-13,18,26,28,31-33,36,38-39,41-42,46-47H,7-10,14-17,40H2,1-2H3,(H,43,44)/t26-,28+,31+,32+,33-,36+,38-,39+/m0/s1
InChIKeyPYHVOBDFXJOPOB-GXHKVWPASA-N
MW783.78 g/mol
LogP2.00
Rot. Bonds15

About 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162803477) has the molecular formula C39H45NO16 and a molecular weight of 783.78 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID162803477
Molecular FormulaC39H45NO16
Molecular Weight783.78 g/mol
Exact Mass783.27
IUPAC Name3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]5O)cc(Cc5ccc(O)cc5)c4OC[C@@H]31)O[C@@H](CO)O2
InChIInChI=1S/C39H45NO16/c1-18(2)9-24-35-23(13-27-37(24)53-31(15-41)51-27)26-16-50-34-20(10-19-3-5-21(42)6-4-19)11-22(12-25(34)36(26)54-35)55-56-38-33(47)32(46)28(52-39(38)48-8-7-40)17-49-30(45)14-29(43)44/h3-6,11-13,18,26,28,31-33,36,38-39,41-42,46-47H,7-10,14-17,40H2,1-2H3,(H,43,44)/t26-,28+,31+,32+,33-,36+,38-,39+/m0/s1
InChIKeyPYHVOBDFXJOPOB-GXHKVWPASA-N
XLogP2.00
TPSA244.38 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.78
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162803477) is 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]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](O)[C@@H]5O)cc(Cc5ccc(O)cc5)c4OC[C@@H]31)O[C@@H](CO)O2.
What is the InChIKey of 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is PYHVOBDFXJOPOB-GXHKVWPASA-N. The full InChI is InChI=1S/C39H45NO16/c1-18(2)9-24-35-23(13-27-37(24)53-31(15-41)51-27)26-16-50-34-20(10-19-3-5-21(42)6-4-19)11-22(12-25(34)36(26)54-35)55-56-38-33(47)32(46)28(52-39(38)48-8-7-40)17-49-30(45)14-29(43)44/h3-6,11-13,18,26,28,31-33,36,38-39,41-42,46-47H,7-10,14-17,40H2,1-2H3,(H,43,44)/t26-,28+,31+,32+,33-,36+,38-,39+/m0/s1.
What are the key properties of 3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?
3-[[(2R,3S,4S,5S,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 783.78 g/mol, XLogP of 2.00, 15 rotatable bonds, 6 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)-3,4-dihydroxy-5-[[(1R,6R,12S)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162803477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).