(1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C49H74N8O11 — CID 143101059

About (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 143101059) has the molecular formula C49H74N8O11 and a molecular weight of 951.18 g/mol. Its IUPAC name is (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 143101059
• Molecular Formula: C49H74N8O11
• Molecular Weight: 951.18 g/mol
• Exact Mass: 950.55
• IUPAC Name: (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)CC(N(C)CCc3cn(CCCO)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C49H74N8O11/c1-11-39-49(8)43(57(47(63)68-49)21-13-12-19-55-28-37(51-29-55)35-16-14-18-50-26-35)32(4)40(59)30(2)25-48(7,64-10)44(33(5)41(60)34(6)45(62)66-39)67-46-42(61)38(24-31(3)65-46)54(9)22-17-36-27-56(53-52-36)20-15-23-58/h14,16,18,26-34,38-39,42-44,46,58,61H,11-13,15,17,19-25H2,1-10H3/t30-,31-,32?,33+,34?,38?,39-,42-,43-,44-,46?,48-,49-/m1/s1
• InChIKey: CPLJVXQMZSHYSV-UNRFSRAUSA-N
• XLogP: 4.52
• TPSA: 222.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.18
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 143101059) is (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)CC(N(C)CCc3cn(CCCO)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is CPLJVXQMZSHYSV-UNRFSRAUSA-N. The full InChI is InChI=1S/C49H74N8O11/c1-11-39-49(8)43(57(47(63)68-49)21-13-12-19-55-28-37(51-29-55)35-16-14-18-50-26-35)32(4)40(59)30(2)25-48(7,64-10)44(33(5)41(60)34(6)45(62)66-39)67-46-42(61)38(24-31(3)65-46)54(9)22-17-36-27-56(53-52-36)20-15-23-58/h14,16,18,26-34,38-39,42-44,46,58,61H,11-13,15,17,19-25H2,1-10H3/t30-,31-,32?,33+,34?,38?,39-,42-,43-,44-,46?,48-,49-/m1/s1.

What are the key properties of (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 951.18 g/mol, XLogP of 4.52, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9R,11R,14R)-2-ethyl-8-[(3R,6R)-3-hydroxy-4-[2-[1-(3-hydroxypropyl)triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 143101059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).