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

C38H71NO13 — CID 46946858

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

(3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 46946858) has the molecular formula C38H71NO13 and a molecular weight of 749.98 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 46946858
• Molecular Formula: C38H71NO13
• Molecular Weight: 749.98 g/mol
• Exact Mass: 749.49
• IUPAC Name: (3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• SMILES: 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](NC[C@@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C38H71NO13/c1-13-27-21(5)30(42)22(6)29(41)18(2)15-37(10,46)34(52-36-31(43)26(14-20(4)48-36)39-17-19(3)40)23(7)32(24(8)35(45)50-27)51-28-16-38(11,47-12)33(44)25(9)49-28/h18-34,36,39-44,46H,13-17H2,1-12H3/t18-,19-,20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30+,31-,32+,33+,34-,36+,37-,38-/m1/s1
• InChIKey: DJUSYDHKCBJGDO-PRGXBHRSSA-N
• XLogP: 1.87
• TPSA: 205.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.98
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 46946858) is (3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

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

The canonical SMILES for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-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](NC[C@@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The InChIKey is DJUSYDHKCBJGDO-PRGXBHRSSA-N. The full InChI is InChI=1S/C38H71NO13/c1-13-27-21(5)30(42)22(6)29(41)18(2)15-37(10,46)34(52-36-31(43)26(14-20(4)48-36)39-17-19(3)40)23(7)32(24(8)35(45)50-27)51-28-16-38(11,47-12)33(44)25(9)49-28/h18-34,36,39-44,46H,13-17H2,1-12H3/t18-,19-,20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30+,31-,32+,33+,34-,36+,37-,38-/m1/s1.

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

(3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 749.98 g/mol, XLogP of 1.87, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 46946858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).