(3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione

C29H47FO7 — CID 91168293

IUPAC(3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
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(C)=C[C@@H]1O
InChIInChI=1S/C29H47FO7/c1-11-22-21(31)13-16(3)23(32)17(4)14-28(8,9)25(20(7)24(33)29(10,30)27(34)36-22)37-26-19(6)15(2)12-18(5)35-26/h13,15,17-22,25-26,31H,11-12,14H2,1-10H3/t15-,17+,18+,19+,20-,21-,22+,25+,26?,29-/m0/s1
InChIKeyIOAKXDNMMRSJHE-SVRYQVDBSA-N
MW526.69 g/mol
LogP4.98
Rot. Bonds3

About (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione

(3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 91168293) has the molecular formula C29H47FO7 and a molecular weight of 526.69 g/mol. Its IUPAC name is (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

Compound Name(3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
PubChem CID91168293
Molecular FormulaC29H47FO7
Molecular Weight526.69 g/mol
Exact Mass526.33
IUPAC Name(3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione
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(C)=C[C@@H]1O
InChIInChI=1S/C29H47FO7/c1-11-22-21(31)13-16(3)23(32)17(4)14-28(8,9)25(20(7)24(33)29(10,30)27(34)36-22)37-26-19(6)15(2)12-18(5)35-26/h13,15,17-22,25-26,31H,11-12,14H2,1-10H3/t15-,17+,18+,19+,20-,21-,22+,25+,26?,29-/m0/s1
InChIKeyIOAKXDNMMRSJHE-SVRYQVDBSA-N
XLogP4.98
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The IUPAC name of (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 91168293) is (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione.
What is the SMILES notation for (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The canonical SMILES for (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione 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(C)=C[C@@H]1O.
What is the InChIKey of (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
The InChIKey is IOAKXDNMMRSJHE-SVRYQVDBSA-N. The full InChI is InChI=1S/C29H47FO7/c1-11-22-21(31)13-16(3)23(32)17(4)14-28(8,9)25(20(7)24(33)29(10,30)27(34)36-22)37-26-19(6)15(2)12-18(5)35-26/h13,15,17-22,25-26,31H,11-12,14H2,1-10H3/t15-,17+,18+,19+,20-,21-,22+,25+,26?,29-/m0/s1.
What are the key properties of (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione?
(3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 526.69 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,9R,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-3,5,7,7,9,11-hexamethyl-6-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 91168293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).