(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C26H41FN4O7 — CID 118370196

IUPAC(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCCC1OC(=O)C(C)(F)C(=O)C(C)[C@@H](O)C(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
InChIInChI=1S/C26H41FN4O7/c1-8-18-26(7)21(31(24(36)38-26)12-10-9-11-29-30-28)16(4)19(32)14(2)13-15(3)20(33)17(5)22(34)25(6,27)23(35)37-18/h14-18,20-21,33H,8-13H2,1-7H3/t14-,15?,16+,17?,18?,20+,21-,25?,26-/m1/s1
InChIKeyZSNQZTBSJVRTPX-NKJKVAMOSA-N
MW540.63 g/mol
LogP4.15
Rot. Bonds6

About (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 118370196) has the molecular formula C26H41FN4O7 and a molecular weight of 540.63 g/mol. Its IUPAC name is (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID118370196
Molecular FormulaC26H41FN4O7
Molecular Weight540.63 g/mol
Exact Mass540.30
IUPAC Name(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCCC1OC(=O)C(C)(F)C(=O)C(C)[C@@H](O)C(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
InChIInChI=1S/C26H41FN4O7/c1-8-18-26(7)21(31(24(36)38-26)12-10-9-11-29-30-28)16(4)19(32)14(2)13-15(3)20(33)17(5)22(34)25(6,27)23(35)37-18/h14-18,20-21,33H,8-13H2,1-7H3/t14-,15?,16+,17?,18?,20+,21-,25?,26-/m1/s1
InChIKeyZSNQZTBSJVRTPX-NKJKVAMOSA-N
XLogP4.15
TPSA158.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 118370196) is (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC1OC(=O)C(C)(F)C(=O)C(C)[C@@H](O)C(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.
What is the InChIKey of (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is ZSNQZTBSJVRTPX-NKJKVAMOSA-N. The full InChI is InChI=1S/C26H41FN4O7/c1-8-18-26(7)21(31(24(36)38-26)12-10-9-11-29-30-28)16(4)19(32)14(2)13-15(3)20(33)17(5)22(34)25(6,27)23(35)37-18/h14-18,20-21,33H,8-13H2,1-7H3/t14-,15?,16+,17?,18?,20+,21-,25?,26-/m1/s1.
What are the key properties of (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 540.63 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 118370196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).