[(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate

C46H76N2O15 — CID 134395684

IUPAC[(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate
SMILESC#CCCN(C)C1CC(C)OC(O[C@@H]2[C@@H](C)[C@H](C3C[C@@](C)(OC)[C@@H](OC(C)=O)C(C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)C(C)/C(=N/OC(C)=O)[C@H](C)C[C@@]2(C)O)[C@@H]1OC(C)=O
InChIInChI=1S/C46H76N2O15/c1-17-19-20-48(15)33-21-25(4)57-43(38(33)59-30(9)49)62-40-26(5)36(34-23-45(13,56-16)41(29(8)58-34)60-31(10)50)27(6)42(53)61-35(18-2)46(14,55)39(52)28(7)37(47-63-32(11)51)24(3)22-44(40,12)54/h1,24-29,33-36,38-41,43,52,54-55H,18-23H2,2-16H3/b47-37+/t24-,25?,26+,27?,28?,29?,33?,34?,35-,36+,38-,39?,40-,41+,43?,44-,45-,46-/m1/s1
InChIKeyGOANXEVWGCPRPD-LWCPPQJUSA-N
MW897.11 g/mol
LogP3.94
Rot. Bonds11

About [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate

[(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate (PubChem CID 134395684) has the molecular formula C46H76N2O15 and a molecular weight of 897.11 g/mol. Its IUPAC name is [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate
PubChem CID134395684
Molecular FormulaC46H76N2O15
Molecular Weight897.11 g/mol
Exact Mass896.52
IUPAC Name[(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate
SMILESC#CCCN(C)C1CC(C)OC(O[C@@H]2[C@@H](C)[C@H](C3C[C@@](C)(OC)[C@@H](OC(C)=O)C(C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)C(C)/C(=N/OC(C)=O)[C@H](C)C[C@@]2(C)O)[C@@H]1OC(C)=O
InChIInChI=1S/C46H76N2O15/c1-17-19-20-48(15)33-21-25(4)57-43(38(33)59-30(9)49)62-40-26(5)36(34-23-45(13,56-16)41(29(8)58-34)60-31(10)50)27(6)42(53)61-35(18-2)46(14,55)39(52)28(7)37(47-63-32(11)51)24(3)22-44(40,12)54/h1,24-29,33-36,38-41,43,52,54-55H,18-23H2,2-16H3/b47-37+/t24-,25?,26+,27?,28?,29?,33?,34?,35-,36+,38-,39?,40-,41+,43?,44-,45-,46-/m1/s1
InChIKeyGOANXEVWGCPRPD-LWCPPQJUSA-N
XLogP3.94
TPSA218.41 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.11
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate with MolForge

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Related Compounds

(4S,5S,6R,7R,9R,10E,13S,14R)-6-[(3R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 134319960
[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 134317127
[(2S,3R,4S,6R)-2-[[(1E,2S,3R,4S,5R,8R,9S,10S,11R,12R,19R)-9-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-5-ethyl-3,4-dihydroxy-2,4,8,10,12,19-hexamethyl-15-methylidene-7-oxo-6,13,17-trioxa-18-azabicyclo[10.6.2]icos-1(18)-en-11-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 143094060
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172947120
(1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
CID 134319961
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(2-phenylethoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351072
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-acetyloxyimino-4-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-[4-[tert-butyl(dimethyl)silyl]oxybut-2-enoxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 90966038
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(5-phenylpentoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351075
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-ethoxyimino-14-ethyl-12,13-dihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 91304160
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 89224841
[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-2-[[(3R,5R,6R,7R,9R,11R,12R,13R,14R)-14-ethyl-7,13-dihydroxy-3,5,7,9,11,13-hexamethyl-12-methylsulfonyloxy-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 118859398
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(2-phenylsulfanylethoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351081

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate?
The IUPAC name of [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate (CID 134395684) is [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate is C#CCCN(C)C1CC(C)OC(O[C@@H]2[C@@H](C)[C@H](C3C[C@@](C)(OC)[C@@H](OC(C)=O)C(C)O3)C(C)C(=O)O[C@H](CC)[C@@](C)(O)C(O)C(C)/C(=N/OC(C)=O)[C@H](C)C[C@@]2(C)O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate?
The InChIKey is GOANXEVWGCPRPD-LWCPPQJUSA-N. The full InChI is InChI=1S/C46H76N2O15/c1-17-19-20-48(15)33-21-25(4)57-43(38(33)59-30(9)49)62-40-26(5)36(34-23-45(13,56-16)41(29(8)58-34)60-31(10)50)27(6)42(53)61-35(18-2)46(14,55)39(52)28(7)37(47-63-32(11)51)24(3)22-44(40,12)54/h1,24-29,33-36,38-41,43,52,54-55H,18-23H2,2-16H3/b47-37+/t24-,25?,26+,27?,28?,29?,33?,34?,35-,36+,38-,39?,40-,41+,43?,44-,45-,46-/m1/s1.
What are the key properties of [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate?
[(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate has a molecular weight of 897.11 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[[(4S,5S,6R,7R,9R,10E,13S,14R)-10-acetyloxyimino-4-[(4R,5S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-[but-3-ynyl(methyl)amino]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 134395684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).