[(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate

C42H80N2O13 — CID 89204323

IUPAC[(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate
SMILESCC[C@H](C)OC(=O)[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1C)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)CC
InChIInChI=1S/C42H80N2O13/c1-16-25(4)53-39(47)30(9)36(56-34-22-42(12,50-15)37(46)31(10)55-34)29(8)38(57-40-27(6)32(43-13)20-26(5)54-40)41(11,48)21-24(3)35(28(7)33(45)17-2)44-52-23-51-19-18-49-14/h24-34,36-38,40,43,45-46,48H,16-23H2,1-15H3/b44-35+/t24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37+,38-,40+,41-,42-/m1/s1
InChIKeyQPWTUCOLVLQMGL-DHPMPAEVSA-N
MW821.10 g/mol
LogP4.81
Rot. Bonds25

About [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate

[(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate (PubChem CID 89204323) has the molecular formula C42H80N2O13 and a molecular weight of 821.10 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate
PubChem CID89204323
Molecular FormulaC42H80N2O13
Molecular Weight821.10 g/mol
Exact Mass820.57
IUPAC Name[(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate
SMILESCC[C@H](C)OC(=O)[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1C)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)CC
InChIInChI=1S/C42H80N2O13/c1-16-25(4)53-39(47)30(9)36(56-34-22-42(12,50-15)37(46)31(10)55-34)29(8)38(57-40-27(6)32(43-13)20-26(5)54-40)41(11,48)21-24(3)35(28(7)33(45)17-2)44-52-23-51-19-18-49-14/h24-34,36-38,40,43,45-46,48H,16-23H2,1-15H3/b44-35+/t24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37+,38-,40+,41-,42-/m1/s1
InChIKeyQPWTUCOLVLQMGL-DHPMPAEVSA-N
XLogP4.81
TPSA185.22 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.10
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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 [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate with MolForge

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Related Compounds

methyl (E,2R,3S,4S,5R,6S,8R,12S,13R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6,12,13-trihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,12-hexamethyl-9-oxopentadec-10-enoate
CID 10996273
butan-2-yl (5R,6S,8R)-9-[[(2R,3R)-3,4-dihydroxybutan-2-yl]-methylamino]-6-hydroxy-3-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(3R)-3-hydroxy-6-methyl-4-[[(4S,5R)-5-methyl-2-(1-methylpyrrol-2-yl)-4,5-dihydro-1,3-oxazol-4-yl]methylamino]oxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
CID 90455462
[(3R,4R,5R,6R)-5-acetyloxy-6-(dimethylamino)-4-hydroxy-4-methylheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
CID 166765804
[(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
CID 166765822
(3R,4S,5S,6R,9R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9-tetramethyl-10-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-4-methylheptan-2-yl]amino]decan-2-one
CID 91122770
[5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate
CID 143418001
[(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate
CID 143101221
[(3R,4S,5R,6R,7S,8R)-4,5-dihydroxy-4,6,8-trimethyl-7-[5-(methylamino)-5-oxopentoxy]undecan-3-yl] (2R,3S,4R,5S)-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4-dimethylhexanoate
CID 70665927
(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,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-6-[6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 167376473
(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 16660969
(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate?
The IUPAC name of [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate (CID 89204323) is [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate.
What is the SMILES notation for [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate?
The canonical SMILES for [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate is CC[C@H](C)OC(=O)[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1C)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)CC.
What is the InChIKey of [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate?
The InChIKey is QPWTUCOLVLQMGL-DHPMPAEVSA-N. The full InChI is InChI=1S/C42H80N2O13/c1-16-25(4)53-39(47)30(9)36(56-34-22-42(12,50-15)37(46)31(10)55-34)29(8)38(57-40-27(6)32(43-13)20-26(5)54-40)41(11,48)21-24(3)35(28(7)33(45)17-2)44-52-23-51-19-18-49-14/h24-34,36-38,40,43,45-46,48H,16-23H2,1-15H3/b44-35+/t24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37+,38-,40+,41-,42-/m1/s1.
What are the key properties of [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate?
[(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate has a molecular weight of 821.10 g/mol, XLogP of 4.81, 25 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (2R,3S,4S,5R,6R,8R,9E,10S,11S)-5-[(2S,3R,4S,6R)-3,6-dimethyl-4-(methylamino)oxan-2-yl]oxy-6,11-dihydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-(2-methoxyethoxymethoxyimino)-2,4,6,8,10-pentamethyltridecanoate is sourced from PubChem (CID 89204323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).