(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one

C47H80N2O13 — CID 10079377

IUPAC(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
SMILESCC[C@H]1CC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[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\OCc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C47H80N2O13/c1-16-33-22-36(50)28(4)40(61-37-24-45(8,56-14)42(53)31(7)60-37)30(6)43(62-44-39(51)35(49(11)12)21-27(3)59-44)46(9,57-15)23-26(2)38(29(5)41(52)47(33,10)54)48-58-25-32-17-19-34(55-13)20-18-32/h17-20,26-31,33,35,37,39-44,51-54H,16,21-25H2,1-15H3/b48-38+/t26-,27-,28+,29+,30+,31+,33+,35+,37+,39-,40-,41-,42+,43-,44+,45-,46-,47-/m1/s1
InChIKeyZUEMQCXXQIINHV-TYXXFRGZSA-N
MW881.16 g/mol
LogP5.12
Rot. Bonds12

About (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one

(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one (PubChem CID 10079377) has the molecular formula C47H80N2O13 and a molecular weight of 881.16 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
PubChem CID10079377
Molecular FormulaC47H80N2O13
Molecular Weight881.16 g/mol
Exact Mass880.57
IUPAC Name(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
SMILESCC[C@H]1CC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[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\OCc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C47H80N2O13/c1-16-33-22-36(50)28(4)40(61-37-24-45(8,56-14)42(53)31(7)60-37)30(6)43(62-44-39(51)35(49(11)12)21-27(3)59-44)46(9,57-15)23-26(2)38(29(5)41(52)47(33,10)54)48-58-25-32-17-19-34(55-13)20-18-32/h17-20,26-31,33,35,37,39-44,51-54H,16,21-25H2,1-15H3/b48-38+/t26-,27-,28+,29+,30+,31+,33+,35+,37+,39-,40-,41-,42+,43-,44+,45-,46-,47-/m1/s1
InChIKeyZUEMQCXXQIINHV-TYXXFRGZSA-N
XLogP5.12
TPSA187.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.16
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one with MolForge

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Related Compounds

(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-9-[[4-[(2-chlorophenyl)methoxy]phenyl]methoxyimino]-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one
CID 10463675
2-[(E)-[(2S,3R,4R,5S,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-methoxy-2,4,8,10,12,14-hexamethyl-7-oxocyclotetradecylidene]amino]oxyacetonitrile
CID 10056124
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 123156990
(2R,3S,4S,5R,6S,8R,9E,10R,11R,12R,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(1R,3R,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-methylpropoxyimino)cyclotetradecan-1-one
CID 22770685
(2R,3S,4S,5R,6S,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(1R,3R,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-6-methoxy-2,4,6,8,10,12-hexamethyl-9-(2-methylpropoxyimino)cyclotetradecan-1-one
CID 10169655
methyl 2-[(Z)-[(2R,3S,4R,5S,7R,9R,10R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-ylidene]amino]oxyacetate
CID 172928486
(3R,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
CID 58647135
(3R,4S,5S,8R,9S,10S,11R,12R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4,12-trihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-1,2,4,8,10,12,14-heptamethyl-azacyclopentadecan-7-one
CID 157208012
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[(2-chlorophenyl)methoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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 11083462
(3R,5R,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-phenylmethoxyimino-oxacyclotetradecane-2,4-dione
CID 22871044
(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane
CID 161365657
(3R,5S,6R,7R,9R,10E,11S,12R,13S)-10-(2-bromoethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-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 177389719

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one?
The IUPAC name of (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one (CID 10079377) is (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one.
What is the SMILES notation for (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one?
The canonical SMILES for (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one is CC[C@H]1CC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[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\OCc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one?
The InChIKey is ZUEMQCXXQIINHV-TYXXFRGZSA-N. The full InChI is InChI=1S/C47H80N2O13/c1-16-33-22-36(50)28(4)40(61-37-24-45(8,56-14)42(53)31(7)60-37)30(6)43(62-44-39(51)35(49(11)12)21-27(3)59-44)46(9,57-15)23-26(2)38(29(5)41(52)47(33,10)54)48-58-25-32-17-19-34(55-13)20-18-32/h17-20,26-31,33,35,37,39-44,51-54H,16,21-25H2,1-15H3/b48-38+/t26-,27-,28+,29+,30+,31+,33+,35+,37+,39-,40-,41-,42+,43-,44+,45-,46-,47-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one?
(2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one has a molecular weight of 881.16 g/mol, XLogP of 5.12, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R,8R,9E,10S,11R,12R,13S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-9-[(4-methoxyphenyl)methoxyimino]-2,4,6,8,10,12-hexamethylcyclotetradecan-1-one is sourced from PubChem (CID 10079377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).