(1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

C43H61FN4O9S — CID 143222099

IUPAC(1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=C\CSc2nccc(-c3ccc(F)cc3)n2)[C@H](C)[C@@H]2NC(=O)O[C@]12C
InChIInChI=1S/C43H61FN4O9S/c1-12-33-43(8)36(47-41(52)57-43)25(4)30(18-20-58-40-45-19-17-31(46-40)28-13-15-29(44)16-14-28)23(2)22-42(7,53-11)37(26(5)34(49)27(6)38(51)55-33)56-39-35(50)32(48(9)10)21-24(3)54-39/h13-19,23-27,32-33,35-37,39,50H,12,20-22H2,1-11H3,(H,47,52)/b30-18+/t23-,24-,25+,26+,27-,32+,33-,35-,36+,37-,39+,42-,43-/m1/s1
InChIKeyAGHAEJWBNMLZLV-XLVJWNSTSA-N
MW829.04 g/mol
LogP6.22
Rot. Bonds9

About (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

(1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 143222099) has the molecular formula C43H61FN4O9S and a molecular weight of 829.04 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
PubChem CID143222099
Molecular FormulaC43H61FN4O9S
Molecular Weight829.04 g/mol
Exact Mass828.41
IUPAC Name(1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=C\CSc2nccc(-c3ccc(F)cc3)n2)[C@H](C)[C@@H]2NC(=O)O[C@]12C
InChIInChI=1S/C43H61FN4O9S/c1-12-33-43(8)36(47-41(52)57-43)25(4)30(18-20-58-40-45-19-17-31(46-40)28-13-15-29(44)16-14-28)23(2)22-42(7,53-11)37(26(5)34(49)27(6)38(51)55-33)56-39-35(50)32(48(9)10)21-24(3)54-39/h13-19,23-27,32-33,35-37,39,50H,12,20-22H2,1-11H3,(H,47,52)/b30-18+/t23-,24-,25+,26+,27-,32+,33-,35-,36+,37-,39+,42-,43-/m1/s1
InChIKeyAGHAEJWBNMLZLV-XLVJWNSTSA-N
XLogP6.22
TPSA158.64 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.04
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 143222099) is (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.
What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=C\CSc2nccc(-c3ccc(F)cc3)n2)[C@H](C)[C@@H]2NC(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
The InChIKey is AGHAEJWBNMLZLV-XLVJWNSTSA-N. The full InChI is InChI=1S/C43H61FN4O9S/c1-12-33-43(8)36(47-41(52)57-43)25(4)30(18-20-58-40-45-19-17-31(46-40)28-13-15-29(44)16-14-28)23(2)22-42(7,53-11)37(26(5)34(49)27(6)38(51)55-33)56-39-35(50)32(48(9)10)21-24(3)54-39/h13-19,23-27,32-33,35-37,39,50H,12,20-22H2,1-11H3,(H,47,52)/b30-18+/t23-,24-,25+,26+,27-,32+,33-,35-,36+,37-,39+,42-,43-/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?
(1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 829.04 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,9R,11R,12E,13S,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-[2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylethylidene]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 143222099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).