(1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one

C48H80N2O14 — CID 166672294

About (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one

(1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one (PubChem CID 166672294) has the molecular formula C48H80N2O14 and a molecular weight of 909.17 g/mol. Its IUPAC name is (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one.

Molecular Properties

• Compound Name: (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one
• PubChem CID: 166672294
• Molecular Formula: C48H80N2O14
• Molecular Weight: 909.17 g/mol
• Exact Mass: 908.56
• IUPAC Name: (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-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](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C2(C(=O)COCc3ccccc3)CN(C)[C@H](C)[C@@H](O2)[C@]1(C)O
• InChI: InChI=1S/C48H80N2O14/c1-15-36-47(10,56)42-31(6)50(13)26-48(64-42,35(51)25-58-24-33-19-17-16-18-20-33)27(2)22-45(8,55)41(63-44-38(52)34(49(11)12)21-28(3)59-44)29(4)39(30(5)43(54)61-36)62-37-23-46(9,57-14)40(53)32(7)60-37/h16-20,27-32,34,36-42,44,52-53,55-56H,15,21-26H2,1-14H3/t27-,28-,29+,30-,31-,32+,34+,36-,37+,38-,39+,40+,41-,42-,44+,45-,46-,47-,48?/m1/s1
• InChIKey: OABDUDWSYIOHLZ-RQZLQJHTSA-N
• XLogP: 3.46
• TPSA: 195.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.17
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one?

The IUPAC name of (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one (CID 166672294) is (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one.

What is the SMILES notation for (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one?

The canonical SMILES for (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-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](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C2(C(=O)COCc3ccccc3)CN(C)[C@H](C)[C@@H](O2)[C@]1(C)O.

What is the InChIKey of (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one?

The InChIKey is OABDUDWSYIOHLZ-RQZLQJHTSA-N. The full InChI is InChI=1S/C48H80N2O14/c1-15-36-47(10,56)42-31(6)50(13)26-48(64-42,35(51)25-58-24-33-19-17-16-18-20-33)27(2)22-45(8,55)41(63-44-38(52)34(49(11)12)21-28(3)59-44)29(4)39(30(5)43(54)61-36)62-37-23-46(9,57-14)40(53)32(7)60-37/h16-20,27-32,34,36-42,44,52-53,55-56H,15,21-26H2,1-14H3/t27-,28-,29+,30-,31-,32+,34+,36-,37+,38-,39+,40+,41-,42-,44+,45-,46-,47-,48?/m1/s1.

What are the key properties of (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one?

(1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one has a molecular weight of 909.17 g/mol, XLogP of 3.46, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,6R,7S,8S,9R,10R,12R,16R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12,15,16-heptamethyl-13-(2-phenylmethoxyacetyl)-4,17-dioxa-15-azabicyclo[11.3.1]heptadecan-5-one is sourced from PubChem (CID 166672294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).