[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate

C40H60FNO11 — CID 57393469

IUPAC[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate
SMILESC#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccc3F)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
InChIInChI=1S/C40H60FNO11/c1-12-18-42(10)29-19-23(4)50-38(33(29)45)53-36-25(6)34(52-31(43)20-27-16-14-15-17-28(27)41)26(7)37(47)51-30(13-2)40(9,48)35(46)24(5)32(44)22(3)21-39(36,8)49-11/h1,14-17,22-26,29-30,33-36,38,45-46,48H,13,18-21H2,2-11H3/t22-,23-,24+,25+,26-,29+,30-,33-,34+,35-,36-,38+,39-,40-/m1/s1
InChIKeyJKKLKAZLIBJEPF-ZMUZSPFESA-N
MW749.91 g/mol
LogP3.45
Rot. Bonds9

About [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate

[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate (PubChem CID 57393469) has the molecular formula C40H60FNO11 and a molecular weight of 749.91 g/mol. Its IUPAC name is [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate
PubChem CID57393469
Molecular FormulaC40H60FNO11
Molecular Weight749.91 g/mol
Exact Mass749.42
IUPAC Name[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate
SMILESC#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccc3F)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
InChIInChI=1S/C40H60FNO11/c1-12-18-42(10)29-19-23(4)50-38(33(29)45)53-36-25(6)34(52-31(43)20-27-16-14-15-17-28(27)41)26(7)37(47)51-30(13-2)40(9,48)35(46)24(5)32(44)22(3)21-39(36,8)49-11/h1,14-17,22-26,29-30,33-36,38,45-46,48H,13,18-21H2,2-11H3/t22-,23-,24+,25+,26-,29+,30-,33-,34+,35-,36-,38+,39-,40-/m1/s1
InChIKeyJKKLKAZLIBJEPF-ZMUZSPFESA-N
XLogP3.45
TPSA161.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.91
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate?
The IUPAC name of [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate (CID 57393469) is [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate.
What is the SMILES notation for [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate?
The canonical SMILES for [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate is C#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccc3F)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O.
What is the InChIKey of [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate?
The InChIKey is JKKLKAZLIBJEPF-ZMUZSPFESA-N. The full InChI is InChI=1S/C40H60FNO11/c1-12-18-42(10)29-19-23(4)50-38(33(29)45)53-36-25(6)34(52-31(43)20-27-16-14-15-17-28(27)41)26(7)37(47)51-30(13-2)40(9,48)35(46)24(5)32(44)22(3)21-39(36,8)49-11/h1,14-17,22-26,29-30,33-36,38,45-46,48H,13,18-21H2,2-11H3/t22-,23-,24+,25+,26-,29+,30-,33-,34+,35-,36-,38+,39-,40-/m1/s1.
What are the key properties of [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate?
[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate has a molecular weight of 749.91 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 57393469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).