(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one

C42H71NO13 — CID 10373139

About (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one

(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one (PubChem CID 10373139) has the molecular formula C42H71NO13 and a molecular weight of 798.02 g/mol. Its IUPAC name is (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one
• PubChem CID: 10373139
• Molecular Formula: C42H71NO13
• Molecular Weight: 798.02 g/mol
• Exact Mass: 797.49
• IUPAC Name: (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one
• SMILES: CO[C@]1(C)C[C@H](O[C@H]2C[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](c3ccccc3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C42H71NO13/c1-22(2)43(11)29-18-24(4)52-39(34(29)45)55-31-19-30(54-32-21-41(9,51-12)36(47)27(7)53-32)25(5)38(48)56-37(28-16-14-13-15-17-28)42(10,50)35(46)26(6)33(44)23(3)20-40(31,8)49/h13-17,22-27,29-37,39,44-47,49-50H,18-21H2,1-12H3/t23-,24-,25-,26+,27+,29+,30+,31-,32+,33+,34-,35-,36+,37-,39+,40-,41-,42+/m1/s1
• InChIKey: SYNJAEQKVNAIGE-KMVWOPHGSA-N
• XLogP: 3.07
• TPSA: 197.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.02
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one (CID 10373139) is (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one is CO[C@]1(C)C[C@H](O[C@H]2C[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](c3ccccc3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one?

The InChIKey is SYNJAEQKVNAIGE-KMVWOPHGSA-N. The full InChI is InChI=1S/C42H71NO13/c1-22(2)43(11)29-18-24(4)52-39(34(29)45)55-31-19-30(54-32-21-41(9,51-12)36(47)27(7)53-32)25(5)38(48)56-37(28-16-14-13-15-17-28)42(10,50)35(46)26(6)33(44)23(3)20-40(31,8)49/h13-17,22-27,29-37,39,44-47,49-50H,18-21H2,1-12H3/t23-,24-,25-,26+,27+,29+,30+,31-,32+,33+,34-,35-,36+,37-,39+,40-,41-,42+/m1/s1.

What are the key properties of (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one?

(3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one has a molecular weight of 798.02 g/mol, XLogP of 3.07, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,9R,10S,11S,12R,13S,14R)-7,10,12,13-tetrahydroxy-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-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,7,9,11,13-pentamethyl-14-phenyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 10373139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).