(1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

C50H80N6O13 — CID 58668074

About (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 58668074) has the molecular formula C50H80N6O13 and a molecular weight of 973.22 g/mol. Its IUPAC name is (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 58668074
• Molecular Formula: C50H80N6O13
• Molecular Weight: 973.22 g/mol
• Exact Mass: 972.58
• IUPAC Name: (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)(OC)C(O)C(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)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C50H80N6O13/c1-15-37-50(10)42(56(47(61)69-50)53-20-17-21-55-26-35(52-27-55)34-18-16-19-51-25-34)30(4)39(57)28(2)23-49(9,63-14)44(68-46-40(58)36(54(11)12)22-29(3)64-46)31(5)41(32(6)45(60)66-37)67-38-24-48(8,62-13)43(59)33(7)65-38/h16,18-19,25-33,36-38,40-44,46,53,58-59H,15,17,20-24H2,1-14H3/t28-,29-,30+,31+,32-,33?,36+,37-,38?,40-,41?,42-,43?,44-,46+,48?,49-,50-/m1/s1
• InChIKey: MOSZRWZNIQODSR-OKGGIUDTSA-N
• XLogP: 4.76
• TPSA: 214.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.22
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 58668074) is (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)(OC)C(O)C(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)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is MOSZRWZNIQODSR-OKGGIUDTSA-N. The full InChI is InChI=1S/C50H80N6O13/c1-15-37-50(10)42(56(47(61)69-50)53-20-17-21-55-26-35(52-27-55)34-18-16-19-51-25-34)30(4)39(57)28(2)23-49(9,63-14)44(68-46-40(58)36(54(11)12)22-29(3)64-46)31(5)41(32(6)45(60)66-37)67-38-24-48(8,62-13)43(59)33(7)65-38/h16,18-19,25-33,36-38,40-44,46,53,58-59H,15,17,20-24H2,1-14H3/t28-,29-,30+,31+,32-,33?,36+,37-,38?,40-,41?,42-,43?,44-,46+,48?,49-,50-/m1/s1.

What are the key properties of (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 973.22 g/mol, XLogP of 4.76, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-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-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 58668074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).