[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate

C46H65N5O12 — CID 122188379

IUPAC[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[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(=N\OCC#Cc2cncc(N)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIInChI=1S/C46H65N5O12/c1-12-35-46(8)41(62-44(55)63-46)28(4)37(50-57-19-15-16-31-21-32(47)25-48-24-31)26(2)23-45(7,56-11)40(61-43-38(53)34(51(9)10)20-27(3)58-43)29(5)39(30(6)42(54)59-35)60-36(52)22-33-17-13-14-18-49-33/h13-14,17-18,21,24-30,34-35,38-41,43,53H,12,19-20,22-23,47H2,1-11H3/b50-37+/t26-,27-,28+,29+,30-,34+,35-,38-,39+,40-,41-,43+,45-,46-/m1/s1
InChIKeyWFWZIJIUZIXLEH-NOFCSGAPSA-N
MW880.05 g/mol
LogP4.72
Rot. Bonds10

About [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate

[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate (PubChem CID 122188379) has the molecular formula C46H65N5O12 and a molecular weight of 880.05 g/mol. Its IUPAC name is [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate.

Molecular Properties

Compound Name[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
PubChem CID122188379
Molecular FormulaC46H65N5O12
Molecular Weight880.05 g/mol
Exact Mass879.46
IUPAC Name[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[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(=N\OCC#Cc2cncc(N)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIInChI=1S/C46H65N5O12/c1-12-35-46(8)41(62-44(55)63-46)28(4)37(50-57-19-15-16-31-21-32(47)25-48-24-31)26(2)23-45(7,56-11)40(61-43-38(53)34(51(9)10)20-27(3)58-43)29(5)39(30(6)42(54)59-35)60-36(52)22-33-17-13-14-18-49-33/h13-14,17-18,21,24-30,34-35,38-41,43,53H,12,19-20,22-23,47H2,1-11H3/b50-37+/t26-,27-,28+,29+,30-,34+,35-,38-,39+,40-,41-,43+,45-,46-/m1/s1
InChIKeyWFWZIJIUZIXLEH-NOFCSGAPSA-N
XLogP4.72
TPSA212.68 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.05
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate with MolForge

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Related Compounds

[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-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-4,16-dioxo-12-[3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 122188368
[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-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-4,16-dioxo-12-[(E)-3-[5-[(2-pyridin-2-ylacetyl)amino]-3-pyridinyl]prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 122188373
(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 155513556
[(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
(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-6-[3-(2-amino-4-pyridinyl)prop-2-ynoxy]-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-12-prop-2-enoxyimino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione
CID 155536567
N-[5-[3-[(E)-[(1R,2R,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-12-ylidene]amino]oxyprop-1-ynyl]-3-pyridinyl]acetamide
CID 155555498
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-12-(3-pyridin-2-ylprop-2-ynoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
CID 71569890
(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-12-[3-(6-nitro-3-pyridinyl)prop-2-ynoxyimino]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 155524345
(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14S)-12-[(2-chlorophenyl)methoxyimino]-8-[(2S,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-6-[(Z)-3-quinolin-3-ylprop-1-enoxy]-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,16-dione
CID 46861845
[(1R,2R,5R,6S,7S,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-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] N-(2,4-difluorophenyl)carbamate
CID 23351309
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
CID 11498928
(1R,2R,5R,7R,8R,9R,11R,12E,13S,14R)-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-12-[(E)-3-(5-pyridin-2-ylthiophen-2-yl)prop-2-enoxy]imino-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 71560450

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?
The IUPAC name of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate (CID 122188379) is [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate.
What is the SMILES notation for [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?
The canonical SMILES for [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[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(=N\OCC#Cc2cncc(N)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C.
What is the InChIKey of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?
The InChIKey is WFWZIJIUZIXLEH-NOFCSGAPSA-N. The full InChI is InChI=1S/C46H65N5O12/c1-12-35-46(8)41(62-44(55)63-46)28(4)37(50-57-19-15-16-31-21-32(47)25-48-24-31)26(2)23-45(7,56-11)40(61-43-38(53)34(51(9)10)20-27(3)58-43)29(5)39(30(6)42(54)59-35)60-36(52)22-33-17-13-14-18-49-33/h13-14,17-18,21,24-30,34-35,38-41,43,53H,12,19-20,22-23,47H2,1-11H3/b50-37+/t26-,27-,28+,29+,30-,34+,35-,38-,39+,40-,41-,43+,45-,46-/m1/s1.
What are the key properties of [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?
[(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate has a molecular weight of 880.05 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6S,7S,8R,9R,11R,12E,13S,14R)-12-[3-(5-amino-3-pyridinyl)prop-2-ynoxyimino]-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-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 122188379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).