[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate

C44H59FN4O12 — CID 11564148

IUPAC[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate
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(=O)OC/C(F)=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C44H59FN4O12/c1-11-32-44(8)36(48-41(54)60-44)25(4)33(50)23(2)21-43(7,61-42(55)56-22-30(45)20-28-13-15-29(16-14-28)38-46-17-12-18-47-38)37(26(5)34(51)27(6)39(53)58-32)59-40-35(52)31(49(9)10)19-24(3)57-40/h12-18,20,23-27,31-32,35-37,40,52H,11,19,21-22H2,1-10H3,(H,48,54)/b30-20-/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,40+,43-,44-/m1/s1
InChIKeyNIIRWJQWGOTGGA-ATJXSKNUSA-N
MW854.97 g/mol
LogP5.45
Rot. Bonds9

About [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate

[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate (PubChem CID 11564148) has the molecular formula C44H59FN4O12 and a molecular weight of 854.97 g/mol. Its IUPAC name is [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate.

Molecular Properties

Compound Name[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate
PubChem CID11564148
Molecular FormulaC44H59FN4O12
Molecular Weight854.97 g/mol
Exact Mass854.41
IUPAC Name[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate
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(=O)OC/C(F)=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C44H59FN4O12/c1-11-32-44(8)36(48-41(54)60-44)25(4)33(50)23(2)21-43(7,61-42(55)56-22-30(45)20-28-13-15-29(16-14-28)38-46-17-12-18-47-38)37(26(5)34(51)27(6)39(53)58-32)59-40-35(52)31(49(9)10)19-24(3)57-40/h12-18,20,23-27,31-32,35-37,40,52H,11,19,21-22H2,1-10H3,(H,48,54)/b30-20-/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,40+,43-,44-/m1/s1
InChIKeyNIIRWJQWGOTGGA-ATJXSKNUSA-N
XLogP5.45
TPSA202.01 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.97
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate with MolForge

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Related Compounds

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate
CID 90803164
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
[(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-[4-(1-methylpyrazol-3-yl)phenyl]prop-2-enyl]carbamate
CID 22770988
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N,N-dimethylcarbamate
CID 90786528
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2S)-2-methylbutanoate
CID 91405221
(1S,2S,5R,7R,8R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23375844
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[3-(4-pyrimidin-2-ylphenyl)prop-2-enylcarbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] N-ethyl-N-(2-hydroxyethyl)carbamate
CID 91585053
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-9-[4-(4-quinolin-3-ylphenyl)but-2-ynoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11814855
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 91592206
(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
4-[5-[3-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl]oxy]prop-1-ynyl]-1,2-oxazol-3-yl]benzonitrile
CID 10306150
[(1S,2R,5R,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate
CID 59078495

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate?
The IUPAC name of [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate (CID 11564148) is [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate.
What is the SMILES notation for [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate?
The canonical SMILES for [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate 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(=O)OC/C(F)=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.
What is the InChIKey of [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate?
The InChIKey is NIIRWJQWGOTGGA-ATJXSKNUSA-N. The full InChI is InChI=1S/C44H59FN4O12/c1-11-32-44(8)36(48-41(54)60-44)25(4)33(50)23(2)21-43(7,61-42(55)56-22-30(45)20-28-13-15-29(16-14-28)38-46-17-12-18-47-38)37(26(5)34(51)27(6)39(53)58-32)59-40-35(52)31(49(9)10)19-24(3)57-40/h12-18,20,23-27,31-32,35-37,40,52H,11,19,21-22H2,1-10H3,(H,48,54)/b30-20-/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,40+,43-,44-/m1/s1.
What are the key properties of [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate?
[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate has a molecular weight of 854.97 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(Z)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl] carbonate is sourced from PubChem (CID 11564148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).