[(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C43H43NO11 — CID 11456930

About [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 11456930) has the molecular formula C43H43NO11 and a molecular weight of 749.81 g/mol. Its IUPAC name is [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 11456930
• Molecular Formula: C43H43NO11
• Molecular Weight: 749.81 g/mol
• Exact Mass: 749.28
• IUPAC Name: [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CC1(C)Oc2c(c3oc(=O)c(-c4ccccc4)nc3c3ccccc23)[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
• InChI: InChI=1S/C43H43NO11/c1-37(2)31(52-36(49)43-21-19-41(8,34(47)55-43)39(43,5)6)30(51-35(48)42-20-18-40(7,33(46)54-42)38(42,3)4)25-28(53-37)24-17-13-12-16-23(24)27-29(25)50-32(45)26(44-27)22-14-10-9-11-15-22/h9-17,30-31H,18-21H2,1-8H3/t30-,31-,40+,41+,42-,43-/m1/s1
• InChIKey: VYXBAAPTVKBWMQ-QBIRCQOVSA-N
• XLogP: 6.92
• TPSA: 157.53 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.81
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 11456930) is [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)Oc2c(c3oc(=O)c(-c4ccccc4)nc3c3ccccc23)[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.

What is the InChIKey of [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is VYXBAAPTVKBWMQ-QBIRCQOVSA-N. The full InChI is InChI=1S/C43H43NO11/c1-37(2)31(52-36(49)43-21-19-41(8,34(47)55-43)39(43,5)6)30(51-35(48)42-20-18-40(7,33(46)54-42)38(42,3)4)25-28(53-37)24-17-13-12-16-23(24)27-29(25)50-32(45)26(44-27)22-14-10-9-11-15-22/h9-17,30-31H,18-21H2,1-8H3/t30-,31-,40+,41+,42-,43-/m1/s1.

What are the key properties of [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

[(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 749.81 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10R)-11,11-dimethyl-5-oxo-4-phenyl-10-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-6,12-dioxa-3-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,8(13),14,16-hexaen-9-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 11456930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).