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

C31H50FNO8 — CID 59078464

IUPAC(1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-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](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2C
InChIInChI=1S/C31H50FNO8/c1-12-21-24-22(33(11)29(37)40-24)19(6)23(34)16(3)14-30(8,9)26(20(7)25(35)31(10,32)28(36)39-21)41-27-18(5)15(2)13-17(4)38-27/h15-22,24,26-27H,12-14H2,1-11H3/t15-,16+,17+,18+,19+,20-,21+,22+,24+,26+,27?,31-/m0/s1
InChIKeyVSIGPSLYQNZXPD-CDXHJJMMSA-N
MW583.74 g/mol
LogP5.12
Rot. Bonds3

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

(1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59078464) has the molecular formula C31H50FNO8 and a molecular weight of 583.74 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID59078464
Molecular FormulaC31H50FNO8
Molecular Weight583.74 g/mol
Exact Mass583.35
IUPAC Name(1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-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](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2C
InChIInChI=1S/C31H50FNO8/c1-12-21-24-22(33(11)29(37)40-24)19(6)23(34)16(3)14-30(8,9)26(20(7)25(35)31(10,32)28(36)39-21)41-27-18(5)15(2)13-17(4)38-27/h15-22,24,26-27H,12-14H2,1-11H3/t15-,16+,17+,18+,19+,20-,21+,22+,24+,26+,27?,31-/m0/s1
InChIKeyVSIGPSLYQNZXPD-CDXHJJMMSA-N
XLogP5.12
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 55.12
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,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-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,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59078464) is (1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-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,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-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](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2C.
What is the InChIKey of (1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is VSIGPSLYQNZXPD-CDXHJJMMSA-N. The full InChI is InChI=1S/C31H50FNO8/c1-12-21-24-22(33(11)29(37)40-24)19(6)23(34)16(3)14-30(8,9)26(20(7)25(35)31(10,32)28(36)39-21)41-27-18(5)15(2)13-17(4)38-27/h15-22,24,26-27H,12-14H2,1-11H3/t15-,16+,17+,18+,19+,20-,21+,22+,24+,26+,27?,31-/m0/s1.
What are the key properties of (1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,2R,5S,7R,8R,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 583.74 g/mol, XLogP of 5.12, 3 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,11R,13R,14R)-2-ethyl-5-fluoro-5,7,9,9,11,13,15-heptamethyl-8-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59078464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).