(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C42H78N2O15 — CID 25189666

IUPAC(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=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)CC)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C42H78N2O15/c1-15-30-42(11,50)35(46)25(5)32(43-54-22-53-18-17-51-13)23(3)20-40(9,49)37(59-39-33(45)29(44(12)16-2)19-24(4)55-39)26(6)34(27(7)38(48)57-30)58-31-21-41(10,52-14)36(47)28(8)56-31/h23-31,33-37,39,45-47,49-50H,15-22H2,1-14H3/b43-32+/t23-,24-,25+,26+,27-,28+,29+,30-,31+,33-,34+,35-,36+,37-,39+,40-,41-,42-/m1/s1
InChIKeyHGBYOQNKBVFJNV-VVYQSLRXSA-N
MW851.08 g/mol
LogP2.60
Rot. Bonds14

About (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 25189666) has the molecular formula C42H78N2O15 and a molecular weight of 851.08 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
PubChem CID25189666
Molecular FormulaC42H78N2O15
Molecular Weight851.08 g/mol
Exact Mass850.54
IUPAC Name(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=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)CC)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C42H78N2O15/c1-15-30-42(11,50)35(46)25(5)32(43-54-22-53-18-17-51-13)23(3)20-40(9,49)37(59-39-33(45)29(44(12)16-2)19-24(4)55-39)26(6)34(27(7)38(48)57-30)58-31-21-41(10,52-14)36(47)28(8)56-31/h23-31,33-37,39,45-47,49-50H,15-22H2,1-14H3/b43-32+/t23-,24-,25+,26+,27-,28+,29+,30-,31+,33-,34+,35-,36+,37-,39+,40-,41-,42-/m1/s1
InChIKeyHGBYOQNKBVFJNV-VVYQSLRXSA-N
XLogP2.60
TPSA216.89 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.08
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[4-[2-[[2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 46178975
(4S,6R,7R,10E,11S,13S)-6-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 16757814
(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-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-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 71775979
(3S,4R,5S,6R,7S,9S,10E,11R,12S,13R,14S)-6-[(2S,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172916861
(3R,4R,5S,6S,7R,9S,10Z,11S,12R,13R,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 124747484
(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[4-[2-[[2-[[(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 46179531
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 118136867
(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-N,N,6-trimethyloxan-4-amine oxide
CID 172943904
(3R,4S,5S,6R,7R,9R,10E,11R,12R,13S,14R)-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-11-(hydroxymethyl)-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,13-pentamethyl-oxacyclotetradecan-2-one
CID 172920752
(3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 131866590
(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
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-(2-methoxyethoxymethoxy)-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-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;2,2,2-trifluoroacetic acid
CID 175673922

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 25189666) is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=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)CC)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The InChIKey is HGBYOQNKBVFJNV-VVYQSLRXSA-N. The full InChI is InChI=1S/C42H78N2O15/c1-15-30-42(11,50)35(46)25(5)32(43-54-22-53-18-17-51-13)23(3)20-40(9,49)37(59-39-33(45)29(44(12)16-2)19-24(4)55-39)26(6)34(27(7)38(48)57-30)58-31-21-41(10,52-14)36(47)28(8)56-31/h23-31,33-37,39,45-47,49-50H,15-22H2,1-14H3/b43-32+/t23-,24-,25+,26+,27-,28+,29+,30-,31+,33-,34+,35-,36+,37-,39+,40-,41-,42-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 851.08 g/mol, XLogP of 2.60, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 25189666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).