1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid

C41H57N3O10 — CID 162954647

About 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid

1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 162954647) has the molecular formula C41H57N3O10 and a molecular weight of 751.92 g/mol. Its IUPAC name is 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 162954647
• Molecular Formula: C41H57N3O10
• Molecular Weight: 751.92 g/mol
• Exact Mass: 751.40
• IUPAC Name: 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid
• SMILES: CCN[C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H](Cc1ccnc(N)c1)C1(C(=O)O)CCCCC1
• InChI: InChI=1S/C41H57N3O10/c1-4-43-31(30(18-26-12-16-44-37(42)20-26)41(40(49)50)14-6-5-7-15-41)24-53-36-22-27(21-35(52-3)38(36)48)39-29(13-17-45)33(47)23-28(54-39)10-8-25-9-11-32(46)34(19-25)51-2/h9,11-12,16,19-22,28-31,33,39,43,45-48H,4-8,10,13-15,17-18,23-24H2,1-3H3,(H2,42,44)(H,49,50)/t28-,29-,30-,31+,33-,39+/m0/s1
• InChIKey: HWSVXXJYFGBLEG-ZNBUFOPCSA-N
• XLogP: 5.17
• TPSA: 206.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	751.92
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid (CID 162954647) is 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid is CCN[C@H](COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@H](Cc1ccnc(N)c1)C1(C(=O)O)CCCCC1.

What is the InChIKey of 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is HWSVXXJYFGBLEG-ZNBUFOPCSA-N. The full InChI is InChI=1S/C41H57N3O10/c1-4-43-31(30(18-26-12-16-44-37(42)20-26)41(40(49)50)14-6-5-7-15-41)24-53-36-22-27(21-35(52-3)38(36)48)39-29(13-17-45)33(47)23-28(54-39)10-8-25-9-11-32(46)34(19-25)51-2/h9,11-12,16,19-22,28-31,33,39,43,45-48H,4-8,10,13-15,17-18,23-24H2,1-3H3,(H2,42,44)(H,49,50)/t28-,29-,30-,31+,33-,39+/m0/s1.

What are the key properties of 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid?

1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 751.92 g/mol, XLogP of 5.17, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162954647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).