3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid

C41H50N2O16 — CID 162802431

IUPAC3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cccc(O)c1)OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)O[C@H](CO)O4
InChIInChI=1S/C41H50N2O16/c1-19(2)7-26-37-24(11-30-39(26)56-34(15-44)54-30)27-17-51-29-10-21(8-20-5-4-6-23(45)9-20)28(12-25(29)38(27)57-37)58-59-40-36(50)35(49)31(18-52-33(48)13-32(46)47)55-41(40)53-16-22(42)14-43-3/h4-6,9-12,19,22,27,31,34-36,38,40-41,43-45,49-50H,7-8,13-18,42H2,1-3H3,(H,46,47)/t22-,27+,31+,34+,35+,36-,38+,40+,41+/m0/s1
InChIKeyCYAVFAICEMGCKI-GRUWBRQWSA-N
MW826.85 g/mol
LogP1.59
Rot. Bonds17

About 3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162802431) has the molecular formula C41H50N2O16 and a molecular weight of 826.85 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID162802431
Molecular FormulaC41H50N2O16
Molecular Weight826.85 g/mol
Exact Mass826.32
IUPAC Name3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cccc(O)c1)OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)O[C@H](CO)O4
InChIInChI=1S/C41H50N2O16/c1-19(2)7-26-37-24(11-30-39(26)56-34(15-44)54-30)27-17-51-29-10-21(8-20-5-4-6-23(45)9-20)28(12-25(29)38(27)57-37)58-59-40-36(50)35(49)31(18-52-33(48)13-32(46)47)55-41(40)53-16-22(42)14-43-3/h4-6,9-12,19,22,27,31,34-36,38,40-41,43-45,49-50H,7-8,13-18,42H2,1-3H3,(H,46,47)/t22-,27+,31+,34+,35+,36-,38+,40+,41+/m0/s1
InChIKeyCYAVFAICEMGCKI-GRUWBRQWSA-N
XLogP1.59
TPSA256.41 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.85
LogP ≤ 51.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162802431) is 3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid is CNC[C@H](N)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1OOc1cc2c(cc1Cc1cccc(O)c1)OC[C@@H]1c3cc4c(c(CC(C)C)c3O[C@H]21)O[C@H](CO)O4.
What is the InChIKey of 3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is CYAVFAICEMGCKI-GRUWBRQWSA-N. The full InChI is InChI=1S/C41H50N2O16/c1-19(2)7-26-37-24(11-30-39(26)56-34(15-44)54-30)27-17-51-29-10-21(8-20-5-4-6-23(45)9-20)28(12-25(29)38(27)57-37)58-59-40-36(50)35(49)31(18-52-33(48)13-32(46)47)55-41(40)53-16-22(42)14-43-3/h4-6,9-12,19,22,27,31,34-36,38,40-41,43-45,49-50H,7-8,13-18,42H2,1-3H3,(H,46,47)/t22-,27+,31+,34+,35+,36-,38+,40+,41+/m0/s1.
What are the key properties of 3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid?
3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 826.85 g/mol, XLogP of 1.59, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4S,5R,6R)-6-[(2S)-2-amino-3-(methylamino)propoxy]-3,4-dihydroxy-5-[[(1S,6R,12S)-6-(hydroxymethyl)-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]oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162802431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).