[(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

C29H43FN2O5 — CID 71065444

About [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

[(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (PubChem CID 71065444) has the molecular formula C29H43FN2O5 and a molecular weight of 518.67 g/mol. Its IUPAC name is [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
• PubChem CID: 71065444
• Molecular Formula: C29H43FN2O5
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.32
• IUPAC Name: [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
• SMILES: C[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@@H]1C2)C[C@@](C)(CC=CF)[C@@H](O)[C@@H]3C
• InChI: InChI=1S/C29H43FN2O5/c1-17-6-10-29-11-7-21(33)23(29)28(17,4)22(14-27(3,9-5-12-30)24(34)18(29)2)37-26(36)31-25(35)20-16-32-13-8-19(20)15-32/h5,12,17-20,22-24,34H,6-11,13-16H2,1-4H3,(H,31,35,36)/t17-,18+,19-,20+,22-,23?,24+,27-,28+,29?/m1/s1
• InChIKey: XGPNXGLIPGZCHQ-WAQDVEKPSA-N
• XLogP: 4.24
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?

The IUPAC name of [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (CID 71065444) is [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.

What is the SMILES notation for [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?

The canonical SMILES for [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is C[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@@H]1C2)C[C@@](C)(CC=CF)[C@@H](O)[C@@H]3C.

What is the InChIKey of [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?

The InChIKey is XGPNXGLIPGZCHQ-WAQDVEKPSA-N. The full InChI is InChI=1S/C29H43FN2O5/c1-17-6-10-29-11-7-21(33)23(29)28(17,4)22(14-27(3,9-5-12-30)24(34)18(29)2)37-26(36)31-25(35)20-16-32-13-8-19(20)15-32/h5,12,17-20,22-24,34H,6-11,13-16H2,1-4H3,(H,31,35,36)/t17-,18+,19-,20+,22-,23?,24+,27-,28+,29?/m1/s1.

What are the key properties of [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?

[(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate has a molecular weight of 518.67 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is sourced from PubChem (CID 71065444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).