(2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one

C44H74N2O12 — CID 58452029

About (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one

(2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one (PubChem CID 58452029) has the molecular formula C44H74N2O12 and a molecular weight of 823.08 g/mol. Its IUPAC name is (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one.

Molecular Properties

• Compound Name: (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one
• PubChem CID: 58452029
• Molecular Formula: C44H74N2O12
• Molecular Weight: 823.08 g/mol
• Exact Mass: 822.52
• IUPAC Name: (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one
• SMILES: CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)N3C[C@@H](COCc4ccccc4)[C@@H](C3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C44H74N2O12/c1-25-19-44(8,52-12)40(58-42-37(48)33(45(9)10)18-26(2)54-42)27(3)38(57-35-20-43(7,51-11)39(49)30(6)55-35)28(4)41(50)56-34-22-46(29(5)36(25)47)21-32(34)24-53-23-31-16-14-13-15-17-31/h13-17,25-30,32-40,42,47-49H,18-24H2,1-12H3/t25-,26-,27+,28-,29+,30+,32+,33+,34-,35+,36+,37-,38+,39+,40-,42+,43-,44+/m1/s1
• InChIKey: VPHKGJTVXSDRPE-YJZHSMCSSA-N
• XLogP: 3.61
• TPSA: 158.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.08
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one?

The IUPAC name of (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one (CID 58452029) is (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one.

What is the SMILES notation for (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one?

The canonical SMILES for (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)N3C[C@@H](COCc4ccccc4)[C@@H](C3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one?

The InChIKey is VPHKGJTVXSDRPE-YJZHSMCSSA-N. The full InChI is InChI=1S/C44H74N2O12/c1-25-19-44(8,52-12)40(58-42-37(48)33(45(9)10)18-26(2)54-42)27(3)38(57-35-20-43(7,51-11)39(49)30(6)55-35)28(4)41(50)56-34-22-46(29(5)36(25)47)21-32(34)24-53-23-31-16-14-13-15-17-31/h13-17,25-30,32-40,42,47-49H,18-24H2,1-12H3/t25-,26-,27+,28-,29+,30+,32+,33+,34-,35+,36+,37-,38+,39+,40-,42+,43-,44+/m1/s1.

What are the key properties of (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one?

(2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one has a molecular weight of 823.08 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,6S,7R,8S,9S,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10-pentamethyl-14-(phenylmethoxymethyl)-12-oxa-1-azabicyclo[11.2.1]hexadecan-11-one is sourced from PubChem (CID 58452029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).