(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

C37H67NO12 — CID 71050117

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (PubChem CID 71050117) has the molecular formula C37H67NO12 and a molecular weight of 717.94 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
• PubChem CID: 71050117
• Molecular Formula: C37H67NO12
• Molecular Weight: 717.94 g/mol
• Exact Mass: 717.47
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
• 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]2C[C@@H](NC)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C37H67NO12/c1-14-26-37(10,43)31(40)21(4)29(39)19(2)17-36(9,45-13)33(50-27-16-25(38-11)15-20(3)46-27)22(5)30(23(6)34(42)48-26)49-28-18-35(8,44-12)32(41)24(7)47-28/h19-28,30-33,38,40-41,43H,14-18H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28+,30+,31-,32+,33-,35-,36-,37-/m1/s1
• InChIKey: OIWCTDIWQKPQHU-MKRHZNTKSA-N
• XLogP: 3.13
• TPSA: 171.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.94
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione (CID 71050117) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione 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]2C[C@@H](NC)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?

The InChIKey is OIWCTDIWQKPQHU-MKRHZNTKSA-N. The full InChI is InChI=1S/C37H67NO12/c1-14-26-37(10,43)31(40)21(4)29(39)19(2)17-36(9,45-13)33(50-27-16-25(38-11)15-20(3)46-27)22(5)30(23(6)34(42)48-26)49-28-18-35(8,44-12)32(41)24(7)47-28/h19-28,30-33,38,40-41,43H,14-18H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28+,30+,31-,32+,33-,35-,36-,37-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione has a molecular weight of 717.94 g/mol, XLogP of 3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 71050117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).