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

C29H48FNO8 — CID 59435752

IUPAC(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC(C)C)[C@](C)(OC(C)C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C
InChIInChI=1S/C29H48FNO8/c1-13-20-29(11)22(31(12)26(35)39-29)18(7)21(32)17(6)14-27(9,38-16(4)5)24(36-15(2)3)19(8)23(33)28(10,30)25(34)37-20/h15-20,22,24H,13-14H2,1-12H3/t17-,18+,19+,20-,22-,24-,27-,28+,29-/m1/s1
InChIKeyXEEBSMUSRVHJDE-OOIKVMAPSA-N
MW557.70 g/mol
LogP4.67
Rot. Bonds5

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

(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59435752) has the molecular formula C29H48FNO8 and a molecular weight of 557.70 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID59435752
Molecular FormulaC29H48FNO8
Molecular Weight557.70 g/mol
Exact Mass557.34
IUPAC Name(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC(C)C)[C@](C)(OC(C)C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C
InChIInChI=1S/C29H48FNO8/c1-13-20-29(11)22(31(12)26(35)39-29)18(7)21(32)17(6)14-27(9,38-16(4)5)24(36-15(2)3)19(8)23(33)28(10,30)25(34)37-20/h15-20,22,24H,13-14H2,1-12H3/t17-,18+,19+,20-,22-,24-,27-,28+,29-/m1/s1
InChIKeyXEEBSMUSRVHJDE-OOIKVMAPSA-N
XLogP4.67
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-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,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59435752) is (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC(C)C)[C@](C)(OC(C)C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is XEEBSMUSRVHJDE-OOIKVMAPSA-N. The full InChI is InChI=1S/C29H48FNO8/c1-13-20-29(11)22(31(12)26(35)39-29)18(7)21(32)17(6)14-27(9,38-16(4)5)24(36-15(2)3)19(8)23(33)28(10,30)25(34)37-20/h15-20,22,24H,13-14H2,1-12H3/t17-,18+,19+,20-,22-,24-,27-,28+,29-/m1/s1.
What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 557.70 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59435752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).