[(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

C34H39FN4O8 — CID 173490773

IUPAC[(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)CC(=O)CF)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
InChIInChI=1S/C34H39FN4O8/c1-15-7-19-9-22-24(12-36)39-23(28(38(22)5)26(19)29(42)30(15)44-6)10-21-27(25(39)13-37-34(43)16(2)8-20(41)11-35)33-32(45-14-46-33)17(3)31(21)47-18(4)40/h7,16,22-25,28,42H,8-11,13-14H2,1-6H3,(H,37,43)/t16-,22+,23?,24+,25+,28-/m1/s1
InChIKeyHLVSVOCUZYAKSD-CWPYKVBQSA-N
MW650.70 g/mol
LogP3.12
Rot. Bonds8

About [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

[(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (PubChem CID 173490773) has the molecular formula C34H39FN4O8 and a molecular weight of 650.70 g/mol. Its IUPAC name is [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

Molecular Properties

Compound Name[(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
PubChem CID173490773
Molecular FormulaC34H39FN4O8
Molecular Weight650.70 g/mol
Exact Mass650.28
IUPAC Name[(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)CC(=O)CF)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
InChIInChI=1S/C34H39FN4O8/c1-15-7-19-9-22-24(12-36)39-23(28(38(22)5)26(19)29(42)30(15)44-6)10-21-27(25(39)13-37-34(43)16(2)8-20(41)11-35)33-32(45-14-46-33)17(3)31(21)47-18(4)40/h7,16,22-25,28,42H,8-11,13-14H2,1-6H3,(H,37,43)/t16-,22+,23?,24+,25+,28-/m1/s1
InChIKeyHLVSVOCUZYAKSD-CWPYKVBQSA-N
XLogP3.12
TPSA150.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The IUPAC name of [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 173490773) is [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.
What is the SMILES notation for [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The canonical SMILES for [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)CC(=O)CF)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.
What is the InChIKey of [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The InChIKey is HLVSVOCUZYAKSD-CWPYKVBQSA-N. The full InChI is InChI=1S/C34H39FN4O8/c1-15-7-19-9-22-24(12-36)39-23(28(38(22)5)26(19)29(42)30(15)44-6)10-21-27(25(39)13-37-34(43)16(2)8-20(41)11-35)33-32(45-14-46-33)17(3)31(21)47-18(4)40/h7,16,22-25,28,42H,8-11,13-14H2,1-6H3,(H,37,43)/t16-,22+,23?,24+,25+,28-/m1/s1.
What are the key properties of [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
[(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate has a molecular weight of 650.70 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is sourced from PubChem (CID 173490773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).