[11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate

C47H80N2O14 — CID 166666705

About [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate

[11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate (PubChem CID 166666705) has the molecular formula C47H80N2O14 and a molecular weight of 897.16 g/mol. Its IUPAC name is [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate.

Molecular Properties

• Compound Name: [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate
• PubChem CID: 166666705
• Molecular Formula: C47H80N2O14
• Molecular Weight: 897.16 g/mol
• Exact Mass: 896.56
• IUPAC Name: [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate
• SMILES: CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)CC(C)CN(C)C(C)C(OC(=O)COCc2ccccc2)C1(C)O
• InChI: InChI=1S/C47H80N2O14/c1-15-35-47(10,55)42(61-36(50)26-57-25-33-19-17-16-18-20-33)31(6)49(13)24-27(2)22-45(8,54)41(63-44-38(51)34(48(11)12)21-28(3)58-44)29(4)39(30(5)43(53)60-35)62-37-23-46(9,56-14)40(52)32(7)59-37/h16-20,27-32,34-35,37-42,44,51-52,54-55H,15,21-26H2,1-14H3/t27?,28-,29?,30?,31?,32+,34+,35?,37+,38-,39?,40+,41?,42?,44+,45?,46-,47?/m1/s1
• InChIKey: HFRXOMDZNOZMDK-UJTDGPTPSA-N
• XLogP: 3.67
• TPSA: 195.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.16
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate?

The IUPAC name of [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate (CID 166666705) is [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate.

What is the SMILES notation for [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate?

The canonical SMILES for [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate is CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)CC(C)CN(C)C(C)C(OC(=O)COCc2ccccc2)C1(C)O.

What is the InChIKey of [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate?

The InChIKey is HFRXOMDZNOZMDK-UJTDGPTPSA-N. The full InChI is InChI=1S/C47H80N2O14/c1-15-35-47(10,55)42(61-36(50)26-57-25-33-19-17-16-18-20-33)31(6)49(13)24-27(2)22-45(8,54)41(63-44-38(51)34(48(11)12)21-28(3)58-44)29(4)39(30(5)43(53)60-35)62-37-23-46(9,56-14)40(52)32(7)59-37/h16-20,27-32,34-35,37-42,44,51-52,54-55H,15,21-26H2,1-14H3/t27?,28-,29?,30?,31?,32+,34+,35?,37+,38-,39?,40+,41?,42?,44+,45?,46-,47?/m1/s1.

What are the key properties of [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate?

[11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate has a molecular weight of 897.16 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate is sourced from PubChem (CID 166666705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).