(6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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

C44H57N3O10 — CID 162853261

About (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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

(6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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 162853261) has the molecular formula C44H57N3O10 and a molecular weight of 787.95 g/mol. Its IUPAC name is (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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: (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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: 162853261
• Molecular Formula: C44H57N3O10
• Molecular Weight: 787.95 g/mol
• Exact Mass: 787.40
• IUPAC Name: (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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
• SMILES: COc1cc(CC[C@H]2C[C@H](O)[C@H](CCO)[C@@H](c3cc(OC)c(O)c(OC[C@H]4N[C@H](C)CC5(CCCC5)[C@@]45[C@H](C(=O)O)C=C[C@H]5c4ccnc(N)c4)c3)O2)ccc1O
• InChI: InChI=1S/C44H57N3O10/c1-25-23-43(14-4-5-15-43)44(31(9-10-32(44)42(52)53)27-12-16-46-39(45)21-27)38(47-25)24-56-37-20-28(19-36(55-3)40(37)51)41-30(13-17-48)34(50)22-29(57-41)8-6-26-7-11-33(49)35(18-26)54-2/h7,9-12,16,18-21,25,29-32,34,38,41,47-51H,4-6,8,13-15,17,22-24H2,1-3H3,(H2,45,46)(H,52,53)/t25-,29+,30+,31+,32+,34+,38-,41-,44+/m1/s1
• InChIKey: YZDWPNRCXQOADJ-FTQTXBERSA-N
• XLogP: 5.64
• TPSA: 206.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	787.95
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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 (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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 162853261) is (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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 (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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 (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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@H](CCO)[C@@H](c3cc(OC)c(O)c(OC[C@H]4N[C@H](C)CC5(CCCC5)[C@@]45[C@H](C(=O)O)C=C[C@H]5c4ccnc(N)c4)c3)O2)ccc1O.

What is the InChIKey of (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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 YZDWPNRCXQOADJ-FTQTXBERSA-N. The full InChI is InChI=1S/C44H57N3O10/c1-25-23-43(14-4-5-15-43)44(31(9-10-32(44)42(52)53)27-12-16-46-39(45)21-27)38(47-25)24-56-37-20-28(19-36(55-3)40(37)51)41-30(13-17-48)34(50)22-29(57-41)8-6-26-7-11-33(49)35(18-26)54-2/h7,9-12,16,18-21,25,29-32,34,38,41,47-51H,4-6,8,13-15,17,22-24H2,1-3H3,(H2,45,46)(H,52,53)/t25-,29+,30+,31+,32+,34+,38-,41-,44+/m1/s1.

What are the key properties of (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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?

(6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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 787.95 g/mol, XLogP of 5.64, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-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 162853261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).