3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide

C43H66FN3O13S — CID 25166370

IUPAC3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide
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)CCC(=O)N[C@H](CF)Cc3ccc(S(C)(=O)=O)cc3)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)C2NC(=O)OC21C
InChIInChI=1S/C43H66FN3O13S/c1-12-32-43(8)37(46-41(53)60-43)25(4)34(49)23(2)21-42(7,56-10)38(26(5)35(50)27(6)39(52)58-32)59-40-36(51)31(19-24(3)57-40)47(9)18-17-33(48)45-29(22-44)20-28-13-15-30(16-14-28)61(11,54)55/h13-16,23-27,29,31-32,36-38,40,51H,12,17-22H2,1-11H3,(H,45,48)(H,46,53)/t23-,24-,25+,26+,27-,29+,31+,32-,36-,37?,38-,40+,42?,43?/m1/s1
InChIKeyDVXGXXMEDLPWNB-JJIJMFNCSA-N
MW884.07 g/mol
LogP3.34
Rot. Bonds13

About 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide

3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide (PubChem CID 25166370) has the molecular formula C43H66FN3O13S and a molecular weight of 884.07 g/mol. Its IUPAC name is 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide
PubChem CID25166370
Molecular FormulaC43H66FN3O13S
Molecular Weight884.07 g/mol
Exact Mass883.43
IUPAC Name3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide
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)CCC(=O)N[C@H](CF)Cc3ccc(S(C)(=O)=O)cc3)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)C2NC(=O)OC21C
InChIInChI=1S/C43H66FN3O13S/c1-12-32-43(8)37(46-41(53)60-43)25(4)34(49)23(2)21-42(7,56-10)38(26(5)35(50)27(6)39(52)58-32)59-40-36(51)31(19-24(3)57-40)47(9)18-17-33(48)45-29(22-44)20-28-13-15-30(16-14-28)61(11,54)55/h13-16,23-27,29,31-32,36-38,40,51H,12,17-22H2,1-11H3,(H,45,48)(H,46,53)/t23-,24-,25+,26+,27-,29+,31+,32-,36-,37?,38-,40+,42?,43?/m1/s1
InChIKeyDVXGXXMEDLPWNB-JJIJMFNCSA-N
XLogP3.34
TPSA213.17 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.07
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide 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 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide?
The IUPAC name of 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide (CID 25166370) is 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide.
What is the SMILES notation for 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide?
The canonical SMILES for 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide 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)CCC(=O)N[C@H](CF)Cc3ccc(S(C)(=O)=O)cc3)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)[C@H](C)C2NC(=O)OC21C.
What is the InChIKey of 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide?
The InChIKey is DVXGXXMEDLPWNB-JJIJMFNCSA-N. The full InChI is InChI=1S/C43H66FN3O13S/c1-12-32-43(8)37(46-41(53)60-43)25(4)34(49)23(2)21-42(7,56-10)38(26(5)35(50)27(6)39(52)58-32)59-40-36(51)31(19-24(3)57-40)47(9)18-17-33(48)45-29(22-44)20-28-13-15-30(16-14-28)61(11,54)55/h13-16,23-27,29,31-32,36-38,40,51H,12,17-22H2,1-11H3,(H,45,48)(H,46,53)/t23-,24-,25+,26+,27-,29+,31+,32-,36-,37?,38-,40+,42?,43?/m1/s1.
What are the key properties of 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide?
3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide has a molecular weight of 884.07 g/mol, XLogP of 3.34, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R,4S,6R)-2-[[(2R,5R,7R,8R,11R,13R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]propanamide is sourced from PubChem (CID 25166370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).