(3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide

C48H85NO24 — CID 158989730

IUPAC(3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide
SMILESCC[C@@H]1O[C@@H](O[C@@H](C[C@H](O)CC(=O)C[C@@H](C[C@H](O)CC(=O)N[C@H]2C(CO)O[C@@H](C)[C@H](O[C@@H]3OC(C)[C@H](O[C@@H]4OC[C@@H](O)C(O[C@@H]5OCC(O)(CO)[C@@H]5O)[C@H]4O)C(O)[C@@H]3O)C2O)[C@H](C)CC)[C@H](C)CC)[C@@H](O)C1O
InChIInChI=1S/C48H85NO24/c1-8-20(4)24(11-25(52)13-27(54)14-30(21(5)9-2)70-46-37(60)34(57)29(10-3)69-46)12-26(53)15-32(56)49-33-31(16-50)67-22(6)40(35(33)58)72-45-38(61)36(59)41(23(7)68-45)71-44-39(62)42(28(55)17-65-44)73-47-43(63)48(64,18-51)19-66-47/h20-24,26-31,33-47,50-51,53-55,57-64H,8-19H2,1-7H3,(H,49,56)/t20-,21-,22+,23?,24+,26+,27-,28-,29+,30+,31?,33+,34?,35?,36?,37+,38+,39-,40+,41+,42?,43-,44+,45+,46+,47+,48?/m1/s1
InChIKeyYACZSXNNXCXSLW-OXABMKFWSA-N
MW1060.19 g/mol
LogP-4.06
Rot. Bonds26

About (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide

(3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide (PubChem CID 158989730) has the molecular formula C48H85NO24 and a molecular weight of 1060.19 g/mol. Its IUPAC name is (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide.

Molecular Properties

Compound Name(3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide
PubChem CID158989730
Molecular FormulaC48H85NO24
Molecular Weight1060.19 g/mol
Exact Mass1059.55
IUPAC Name(3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide
SMILESCC[C@@H]1O[C@@H](O[C@@H](C[C@H](O)CC(=O)C[C@@H](C[C@H](O)CC(=O)N[C@H]2C(CO)O[C@@H](C)[C@H](O[C@@H]3OC(C)[C@H](O[C@@H]4OC[C@@H](O)C(O[C@@H]5OCC(O)(CO)[C@@H]5O)[C@H]4O)C(O)[C@@H]3O)C2O)[C@H](C)CC)[C@H](C)CC)[C@@H](O)C1O
InChIInChI=1S/C48H85NO24/c1-8-20(4)24(11-25(52)13-27(54)14-30(21(5)9-2)70-46-37(60)34(57)29(10-3)69-46)12-26(53)15-32(56)49-33-31(16-50)67-22(6)40(35(33)58)72-45-38(61)36(59)41(23(7)68-45)71-44-39(62)42(28(55)17-65-44)73-47-43(63)48(64,18-51)19-66-47/h20-24,26-31,33-47,50-51,53-55,57-64H,8-19H2,1-7H3,(H,49,56)/t20-,21-,22+,23?,24+,26+,27-,28-,29+,30+,31?,33+,34?,35?,36?,37+,38+,39-,40+,41+,42?,43-,44+,45+,46+,47+,48?/m1/s1
InChIKeyYACZSXNNXCXSLW-OXABMKFWSA-N
XLogP-4.06
TPSA392.23 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.19
LogP ≤ 5-4.06
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Analyze (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
CID 169016201
CID 58537477
CID 58537477
[(2S,5R)-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bS,8aR,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 160846085
[(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 165040911
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-acetyloxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 102013022
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 102013017
[(2S,3R,5R)-3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[[(3S,5R,6R)-3-hydroxy-6-methyl-5-(2-oxopropyl)octanoyl]amino]oxan-2-yl] (4aR,6aS,8aR,9R,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 158603928
6-[[(3S,4R,6aR,6bS,8R,8aR,14bR)-8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-[(E)-[6-(2,5-dioxopyrrol-1-yl)hexanoylhydrazinylidene]methyl]-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
CID 170377924
(3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,4R,5R)-5-[(3S,4S)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 167538314
(3R,4S,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,14bR)-8a-[(2S,3R,5S)-3-[(2S,4R,5R)-5-[(3S,4S)-4-[(2S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 159405147
[(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-(dodecanoylamino)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,6S)-5-[[(3S,5S,6S)-5-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxy-3-hydroxy-6-methyloctanoyl]amino]-3-hydroxy-6-methyloctanoyl]amino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[11-[(5S)-5-ethyl-3,4-dihydroxyoxolan-3-yl]oxyundecanoylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,5R)-3-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(12-oxotridecanoylamino)oxan-2-yl] (4aR,5R,6aS,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 165040907
[(2S,5R,6S)-5-[[2-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyacetyl]amino]-3-[(2S,5R)-5-[(2S,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 123163777

Frequently Asked Questions

What is the IUPAC name of (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide?
The IUPAC name of (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide (CID 158989730) is (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide.
What is the SMILES notation for (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide?
The canonical SMILES for (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide is CC[C@@H]1O[C@@H](O[C@@H](C[C@H](O)CC(=O)C[C@@H](C[C@H](O)CC(=O)N[C@H]2C(CO)O[C@@H](C)[C@H](O[C@@H]3OC(C)[C@H](O[C@@H]4OC[C@@H](O)C(O[C@@H]5OCC(O)(CO)[C@@H]5O)[C@H]4O)C(O)[C@@H]3O)C2O)[C@H](C)CC)[C@H](C)CC)[C@@H](O)C1O.
What is the InChIKey of (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide?
The InChIKey is YACZSXNNXCXSLW-OXABMKFWSA-N. The full InChI is InChI=1S/C48H85NO24/c1-8-20(4)24(11-25(52)13-27(54)14-30(21(5)9-2)70-46-37(60)34(57)29(10-3)69-46)12-26(53)15-32(56)49-33-31(16-50)67-22(6)40(35(33)58)72-45-38(61)36(59)41(23(7)68-45)71-44-39(62)42(28(55)17-65-44)73-47-43(63)48(64,18-51)19-66-47/h20-24,26-31,33-47,50-51,53-55,57-64H,8-19H2,1-7H3,(H,49,56)/t20-,21-,22+,23?,24+,26+,27-,28-,29+,30+,31?,33+,34?,35?,36?,37+,38+,39-,40+,41+,42?,43-,44+,45+,46+,47+,48?/m1/s1.
What are the key properties of (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide?
(3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide has a molecular weight of 1060.19 g/mol, XLogP of -4.06, 26 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9S,11S,12R)-5-[(2R)-butan-2-yl]-N-[(3R,5R,6S)-5-[(2S,3S,5R)-5-[(2S,3R,5R)-4-[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-11-[(2R,3S,5S)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-3,9-dihydroxy-12-methyl-7-oxotetradecanamide is sourced from PubChem (CID 158989730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).