[(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate

C44H63N3O12 — CID 21241128

IUPAC[(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate
SMILESCCC1OC(=O)[C@H](C)[C@@H](OC(=O)/C(=C/c2ccccc2)Oc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](N)[C@@H](C)[C@H]2OC(=O)O[C@]12C
InChIInChI=1S/C44H63N3O12/c1-11-33-44(8)38(58-42(51)59-44)26(4)34(45)24(2)22-43(7,52)37(57-41-35(48)31(47(9)10)20-25(3)53-41)27(5)36(28(6)39(49)55-33)56-40(50)32(21-29-16-13-12-14-17-29)54-30-18-15-19-46-23-30/h12-19,21,23-28,31,33-38,41,48,52H,11,20,22,45H2,1-10H3/b32-21-/t24-,25-,26-,27+,28-,31+,33?,34+,35-,36+,37-,38-,41+,43+,44-/m1/s1
InChIKeyXNJWNYWFLHCBAI-OGYGGYHOSA-N
MW826.00 g/mol
LogP4.87
Rot. Bonds9

About [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate

[(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate (PubChem CID 21241128) has the molecular formula C44H63N3O12 and a molecular weight of 826.00 g/mol. Its IUPAC name is [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate.

Molecular Properties

Compound Name[(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate
PubChem CID21241128
Molecular FormulaC44H63N3O12
Molecular Weight826.00 g/mol
Exact Mass825.44
IUPAC Name[(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate
SMILESCCC1OC(=O)[C@H](C)[C@@H](OC(=O)/C(=C/c2ccccc2)Oc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](N)[C@@H](C)[C@H]2OC(=O)O[C@]12C
InChIInChI=1S/C44H63N3O12/c1-11-33-44(8)38(58-42(51)59-44)26(4)34(45)24(2)22-43(7,52)37(57-41-35(48)31(47(9)10)20-25(3)53-41)27(5)36(28(6)39(49)55-33)56-40(50)32(21-29-16-13-12-14-17-29)54-30-18-15-19-46-23-30/h12-19,21,23-28,31,33-38,41,48,52H,11,20,22,45H2,1-10H3/b32-21-/t24-,25-,26-,27+,28-,31+,33?,34+,35-,36+,37-,38-,41+,43+,44-/m1/s1
InChIKeyXNJWNYWFLHCBAI-OGYGGYHOSA-N
XLogP4.87
TPSA198.43 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.00
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate with MolForge

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Related Compounds

[(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate
CID 10123311
[(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate
CID 10032712
[(1S,2R,3R,7S,8R,11R,12S,13S,14R,15R,19R)-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-6,9,16,18-tetraoxa-4-azatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-3-ylacetate
CID 10055848
[(1S,2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-pyridin-4-ylacetate
CID 73349801
[(1R,2R,5R,6S,7S,8R,9S,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxyimino-9-methoxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
CID 11050935
[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 3-methylsulfanyl-2-phenylpropanoate
CID 10212814
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-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-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
CID 142837306
(2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one
CID 23327622
(1R,2R,5R,6S,7S,8R,9R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 11377714
[(2S,3R,7R,8R,11R,12S,13S,14R,15R,19R)-14-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-2,7,11,13,15,19-hexamethyl-5,10,17-trioxo-4,6,9,16,18-pentaoxatricyclo[13.3.2.03,7]icosan-12-yl] 2-(2-chlorophenyl)-2-prop-2-enoxyacetate
CID 10212927
[(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate
CID 11765568
[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate
CID 142837326

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate?
The IUPAC name of [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate (CID 21241128) is [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate.
What is the SMILES notation for [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate?
The canonical SMILES for [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate is CCC1OC(=O)[C@H](C)[C@@H](OC(=O)/C(=C/c2ccccc2)Oc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](N)[C@@H](C)[C@H]2OC(=O)O[C@]12C.
What is the InChIKey of [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate?
The InChIKey is XNJWNYWFLHCBAI-OGYGGYHOSA-N. The full InChI is InChI=1S/C44H63N3O12/c1-11-33-44(8)38(58-42(51)59-44)26(4)34(45)24(2)22-43(7,52)37(57-41-35(48)31(47(9)10)20-25(3)53-41)27(5)36(28(6)39(49)55-33)56-40(50)32(21-29-16-13-12-14-17-29)54-30-18-15-19-46-23-30/h12-19,21,23-28,31,33-38,41,48,52H,11,20,22,45H2,1-10H3/b32-21-/t24-,25-,26-,27+,28-,31+,33?,34+,35-,36+,37-,38-,41+,43+,44-/m1/s1.
What are the key properties of [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate?
[(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate has a molecular weight of 826.00 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S,7S,8R,9S,11R,12S,13R,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] (Z)-3-phenyl-2-pyridin-3-yloxyprop-2-enoate is sourced from PubChem (CID 21241128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).