(6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid

C42H53N3O9 — CID 162791694

IUPAC(6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
SMILESCOc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC[C@H]4N[C@@H](C)CC5(CCCC5)[C@@]45[C@@H](c4ccnc(N)c4)C=C[C@H]5C(=O)O)c3)O2)ccc1O
InChIInChI=1S/C42H53N3O9/c1-24-22-41(13-4-5-14-41)42(30(9-10-31(42)40(49)50)26-12-15-44-38(43)19-26)37(45-24)23-53-36-18-27(17-35(52-3)39(36)48)33-21-28(46)20-29(54-33)8-6-25-7-11-32(47)34(16-25)51-2/h7,9-12,15-19,24,28-31,33,37,45-48H,4-6,8,13-14,20-23H2,1-3H3,(H2,43,44)(H,49,50)/t24-,28-,29-,30+,31-,33-,37+,42+/m0/s1
InChIKeyJPAYYQNJCVJWPU-ASYGNJBHSA-N
MW743.90 g/mol
LogP6.04
Rot. Bonds11

About (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid

(6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid (PubChem CID 162791694) has the molecular formula C42H53N3O9 and a molecular weight of 743.90 g/mol. Its IUPAC name is (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid.

Molecular Properties

Compound Name(6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
PubChem CID162791694
Molecular FormulaC42H53N3O9
Molecular Weight743.90 g/mol
Exact Mass743.38
IUPAC Name(6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
SMILESCOc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC[C@H]4N[C@@H](C)CC5(CCCC5)[C@@]45[C@@H](c4ccnc(N)c4)C=C[C@H]5C(=O)O)c3)O2)ccc1O
InChIInChI=1S/C42H53N3O9/c1-24-22-41(13-4-5-14-41)42(30(9-10-31(42)40(49)50)26-12-15-44-38(43)19-26)37(45-24)23-53-36-18-27(17-35(52-3)39(36)48)33-21-28(46)20-29(54-33)8-6-25-7-11-32(47)34(16-25)51-2/h7,9-12,15-19,24,28-31,33,37,45-48H,4-6,8,13-14,20-23H2,1-3H3,(H2,43,44)(H,49,50)/t24-,28-,29-,30+,31-,33-,37+,42+/m0/s1
InChIKeyJPAYYQNJCVJWPU-ASYGNJBHSA-N
XLogP6.04
TPSA185.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 56.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid?
The IUPAC name of (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid (CID 162791694) is (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid.
What is the SMILES notation for (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid?
The canonical SMILES for (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid is COc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC[C@H]4N[C@@H](C)CC5(CCCC5)[C@@]45[C@@H](c4ccnc(N)c4)C=C[C@H]5C(=O)O)c3)O2)ccc1O.
What is the InChIKey of (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid?
The InChIKey is JPAYYQNJCVJWPU-ASYGNJBHSA-N. The full InChI is InChI=1S/C42H53N3O9/c1-24-22-41(13-4-5-14-41)42(30(9-10-31(42)40(49)50)26-12-15-44-38(43)19-26)37(45-24)23-53-36-18-27(17-35(52-3)39(36)48)33-21-28(46)20-29(54-33)8-6-25-7-11-32(47)34(16-25)51-2/h7,9-12,15-19,24,28-31,33,37,45-48H,4-6,8,13-14,20-23H2,1-3H3,(H2,43,44)(H,49,50)/t24-,28-,29-,30+,31-,33-,37+,42+/m0/s1.
What are the key properties of (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid?
(6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid has a molecular weight of 743.90 g/mol, XLogP of 6.04, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,10R,11S,13S)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid is sourced from PubChem (CID 162791694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).