(2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione

C35H50N4O6 — CID 145467566

About (2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione

(2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione (PubChem CID 145467566) has the molecular formula C35H50N4O6 and a molecular weight of 622.81 g/mol. Its IUPAC name is (2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione.

Molecular Properties

• Compound Name: (2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione
• PubChem CID: 145467566
• Molecular Formula: C35H50N4O6
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.37
• IUPAC Name: (2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione
• SMILES: C=C1OC2C(C(C)C(=O)[C@H](C)C[C@@](C)(OC)C[C@@H](C)C(=O)C(C)C(=O)O[C@@H]2CC)N1CCCCn1cnc(-c2cccnc2)c1
• InChI: InChI=1S/C35H50N4O6/c1-9-29-33-30(24(4)31(40)22(2)17-35(7,43-8)18-23(3)32(41)25(5)34(42)45-29)39(26(6)44-33)16-11-10-15-38-20-28(37-21-38)27-13-12-14-36-19-27/h12-14,19-25,29-30,33H,6,9-11,15-18H2,1-5,7-8H3/t22-,23-,24?,25?,29-,30?,33?,35-/m1/s1
• InChIKey: PQALALRQQLFMPU-ZPMGGIKQSA-N
• XLogP: 5.47
• TPSA: 112.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione?

The IUPAC name of (2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione (CID 145467566) is (2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione.

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

The canonical SMILES for (2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione is C=C1OC2C(C(C)C(=O)[C@H](C)C[C@@](C)(OC)C[C@@H](C)C(=O)C(C)C(=O)O[C@@H]2CC)N1CCCCn1cnc(-c2cccnc2)c1.

What is the InChIKey of (2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione?

The InChIKey is PQALALRQQLFMPU-ZPMGGIKQSA-N. The full InChI is InChI=1S/C35H50N4O6/c1-9-29-33-30(24(4)31(40)22(2)17-35(7,43-8)18-23(3)32(41)25(5)34(42)45-29)39(26(6)44-33)16-11-10-15-38-20-28(37-21-38)27-13-12-14-36-19-27/h12-14,19-25,29-30,33H,6,9-11,15-18H2,1-5,7-8H3/t22-,23-,24?,25?,29-,30?,33?,35-/m1/s1.

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

(2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione has a molecular weight of 622.81 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R,9R,11R)-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-16-methylidene-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12-trione is sourced from PubChem (CID 145467566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).