(4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one

C39H73NO13 — CID 143592308

About (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one

(4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one (PubChem CID 143592308) has the molecular formula C39H73NO13 and a molecular weight of 764.01 g/mol. Its IUPAC name is (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one.

Molecular Properties

• Compound Name: (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one
• PubChem CID: 143592308
• Molecular Formula: C39H73NO13
• Molecular Weight: 764.01 g/mol
• Exact Mass: 763.51
• IUPAC Name: (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one
• SMILES: CCC1OC(O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C([C@H](C)O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C1C(C)O
• InChI: InChI=1S/C39H73NO13/c1-14-28-30(24(8)42)32(44)20(4)31(43)18(2)15-26(23(7)41)35(53-38-33(45)27(40(11)12)16-19(3)49-38)21(5)34(22(6)37(47)51-28)52-29-17-39(10,48-13)36(46)25(9)50-29/h18-30,32-38,41-42,44-47H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24?,25+,26?,27+,28?,29?,30?,32-,33-,34+,35-,36+,37?,38?,39-/m1/s1
• InChIKey: ZOFUKYLXBQIOAY-JFUSYFHWSA-N
• XLogP: 2.07
• TPSA: 197.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.01
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one?

The IUPAC name of (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one (CID 143592308) is (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one.

What is the SMILES notation for (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one?

The canonical SMILES for (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one is CCC1OC(O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C([C@H](C)O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C1C(C)O.

What is the InChIKey of (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one?

The InChIKey is ZOFUKYLXBQIOAY-JFUSYFHWSA-N. The full InChI is InChI=1S/C39H73NO13/c1-14-28-30(24(8)42)32(44)20(4)31(43)18(2)15-26(23(7)41)35(53-38-33(45)27(40(11)12)16-19(3)49-38)21(5)34(22(6)37(47)51-28)52-29-17-39(10,48-13)36(46)25(9)50-29/h18-30,32-38,41-42,44-47H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24?,25+,26?,27+,28?,29?,30?,32-,33-,34+,35-,36+,37?,38?,39-/m1/s1.

What are the key properties of (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one?

(4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one has a molecular weight of 764.01 g/mol, XLogP of 2.07, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,7R,10R,11R,12S,13R)-10-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,14-dihydroxy-3-(1-hydroxyethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,7,11,13-tetramethyl-oxacyclotetradecan-6-one is sourced from PubChem (CID 143592308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).