(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione

C48H70FN5O11 — CID 59155171

IUPAC(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5cccnc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C48H70FN5O11/c1-12-38-48(8,60)43(58)29(4)39(55)27(2)23-47(7,62-11)44(30(5)40(56)31(6)45(59)64-38)65-46-41(57)36(22-28(3)63-46)53(9)21-19-35-26-54(52-51-35)37(24-49)42(61-10)33-17-15-32(16-18-33)34-14-13-20-50-25-34/h13-18,20,25-31,36-38,41-44,46,57-58,60H,12,19,21-24H2,1-11H3/t27-,28-,29+,30+,31-,36+,37-,38-,41-,42-,43-,44-,46+,47-,48-/m1/s1
InChIKeyNIHOLGHDPLRFMO-BBXYUTDFSA-N
MW912.11 g/mol
LogP4.89
Rot. Bonds14

About (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione

(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione (PubChem CID 59155171) has the molecular formula C48H70FN5O11 and a molecular weight of 912.11 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione.

Molecular Properties

Compound Name(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
PubChem CID59155171
Molecular FormulaC48H70FN5O11
Molecular Weight912.11 g/mol
Exact Mass911.51
IUPAC Name(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5cccnc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C48H70FN5O11/c1-12-38-48(8,60)43(58)29(4)39(55)27(2)23-47(7,62-11)44(30(5)40(56)31(6)45(59)64-38)65-46-41(57)36(22-28(3)63-46)53(9)21-19-35-26-54(52-51-35)37(24-49)42(61-10)33-17-15-32(16-18-33)34-14-13-20-50-25-34/h13-18,20,25-31,36-38,41-44,46,57-58,60H,12,19,21-24H2,1-11H3/t27-,28-,29+,30+,31-,36+,37-,38-,41-,42-,43-,44-,46+,47-,48-/m1/s1
InChIKeyNIHOLGHDPLRFMO-BBXYUTDFSA-N
XLogP4.89
TPSA204.89 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.11
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione 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 (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?
The IUPAC name of (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione (CID 59155171) is (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione.
What is the SMILES notation for (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?
The canonical SMILES for (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5cccnc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?
The InChIKey is NIHOLGHDPLRFMO-BBXYUTDFSA-N. The full InChI is InChI=1S/C48H70FN5O11/c1-12-38-48(8,60)43(58)29(4)39(55)27(2)23-47(7,62-11)44(30(5)40(56)31(6)45(59)64-38)65-46-41(57)36(22-28(3)63-46)53(9)21-19-35-26-54(52-51-35)37(24-49)42(61-10)33-17-15-32(16-18-33)34-14-13-20-50-25-34/h13-18,20,25-31,36-38,41-44,46,57-58,60H,12,19,21-24H2,1-11H3/t27-,28-,29+,30+,31-,36+,37-,38-,41-,42-,43-,44-,46+,47-,48-/m1/s1.
What are the key properties of (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione?
(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione has a molecular weight of 912.11 g/mol, XLogP of 4.89, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4,10-trione is sourced from PubChem (CID 59155171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).