(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

C47H72N4O14S — CID 59982907

About (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 59982907) has the molecular formula C47H72N4O14S and a molecular weight of 949.17 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 59982907
• Molecular Formula: C47H72N4O14S
• Molecular Weight: 949.17 g/mol
• Exact Mass: 948.48
• IUPAC Name: (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(/N=C/c3cc(-c4cccs4)on3)C(=O)O[C@]12C
• InChI: InChI=1S/C47H72N4O14S/c1-15-34-47(10)39(51(44(56)64-47)48-23-30-20-32(65-49-30)33-17-16-18-66-33)26(4)36(52)24(2)21-46(9,58-14)41(63-43-37(53)31(50(11)12)19-25(3)59-43)27(5)38(28(6)42(55)61-34)62-35-22-45(8,57-13)40(54)29(7)60-35/h16-18,20,23-29,31,34-35,37-41,43,53-54H,15,19,21-22H2,1-14H3/b48-23+/t24-,25?,26+,27+,28-,29?,31?,34-,35?,37?,38+,39-,40?,41-,43?,45?,46-,47-/m1/s1
• InChIKey: ZADOHRKIOCRILW-LHFJSGNJSA-N
• XLogP: 5.66
• TPSA: 210.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.17
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 59982907) is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(/N=C/c3cc(-c4cccs4)on3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is ZADOHRKIOCRILW-LHFJSGNJSA-N. The full InChI is InChI=1S/C47H72N4O14S/c1-15-34-47(10)39(51(44(56)64-47)48-23-30-20-32(65-49-30)33-17-16-18-66-33)26(4)36(52)24(2)21-46(9,58-14)41(63-43-37(53)31(50(11)12)19-25(3)59-43)27(5)38(28(6)42(55)61-34)62-35-22-45(8,57-13)40(54)29(7)60-35/h16-18,20,23-29,31,34-35,37-41,43,53-54H,15,19,21-22H2,1-14H3/b48-23+/t24-,25?,26+,27+,28-,29?,31?,34-,35?,37?,38+,39-,40?,41-,43?,45?,46-,47-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 949.17 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[(E)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methylideneamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 59982907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).