2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide

C43H78N2O14 — CID 44542367

IUPAC2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
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)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C43H78N2O14/c1-14-30-43(10,52)36(48)24(4)34(54-21-31(46)44-11)22(2)19-41(8,51)38(59-40-33(47)29(18-23(3)55-40)45(12)28-16-15-17-28)25(5)35(26(6)39(50)57-30)58-32-20-42(9,53-13)37(49)27(7)56-32/h22-30,32-38,40,47-49,51-52H,14-21H2,1-13H3,(H,44,46)/t22-,23-,24+,25+,26-,27+,29+,30-,32+,33-,34+,35+,36-,37+,38-,40+,41-,42-,43-/m1/s1
InChIKeyOEPMCVDLHCKLRR-AGOZORETSA-N
MW847.10 g/mol
LogP2.27
Rot. Bonds11

About 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide

2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide (PubChem CID 44542367) has the molecular formula C43H78N2O14 and a molecular weight of 847.10 g/mol. Its IUPAC name is 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
PubChem CID44542367
Molecular FormulaC43H78N2O14
Molecular Weight847.10 g/mol
Exact Mass846.55
IUPAC Name2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
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)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C43H78N2O14/c1-14-30-43(10,52)36(48)24(4)34(54-21-31(46)44-11)22(2)19-41(8,51)38(59-40-33(47)29(18-23(3)55-40)45(12)28-16-15-17-28)25(5)35(26(6)39(50)57-30)58-32-20-42(9,53-13)37(49)27(7)56-32/h22-30,32-38,40,47-49,51-52H,14-21H2,1-13H3,(H,44,46)/t22-,23-,24+,25+,26-,27+,29+,30-,32+,33-,34+,35+,36-,37+,38-,40+,41-,42-,43-/m1/s1
InChIKeyOEPMCVDLHCKLRR-AGOZORETSA-N
XLogP2.27
TPSA215.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.10
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide with MolForge

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Related Compounds

4-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylbutanamide
CID 44542214
(3R,4S,5S,6R,7S,9R,10R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-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 159019791
(3R,5S,6R,7R,9R,10S,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-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 177443663
2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-12-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
CID 54583624
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[2-hydroxyethyl(methyl)amino]-6-methyloxan-2-yl]oxy-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 54586525
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(dimethylamino)-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 14734479
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-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-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 146595707
(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-10-amino-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 12941615
(3R,4S,5S,6R,7R,9R,10S,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-3,5,7,9,11,13-hexamethyl-10-pyrrol-1-yl-oxacyclotetradecan-2-one
CID 73345184
(3R,5S,7R,14R)-6-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 90746906
(3R,4S,5S,6R,9R,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-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 10034134
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-6-[(3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 91434318

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?
The IUPAC name of 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide (CID 44542367) is 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide.
What is the SMILES notation for 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?
The canonical SMILES for 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide 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)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?
The InChIKey is OEPMCVDLHCKLRR-AGOZORETSA-N. The full InChI is InChI=1S/C43H78N2O14/c1-14-30-43(10,52)36(48)24(4)34(54-21-31(46)44-11)22(2)19-41(8,51)38(59-40-33(47)29(18-23(3)55-40)45(12)28-16-15-17-28)25(5)35(26(6)39(50)57-30)58-32-20-42(9,53-13)37(49)27(7)56-32/h22-30,32-38,40,47-49,51-52H,14-21H2,1-13H3,(H,44,46)/t22-,23-,24+,25+,26-,27+,29+,30-,32+,33-,34+,35+,36-,37+,38-,40+,41-,42-,43-/m1/s1.
What are the key properties of 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide?
2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide has a molecular weight of 847.10 g/mol, XLogP of 2.27, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-[cyclobutyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 44542367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).