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

C28H41FN2O5 — CID 59804745

IUPAC[(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESC[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(/C=C/F)[C@@H](O)[C@@H]3C
InChIInChI=1S/C28H41FN2O5/c1-16-5-8-28-9-6-20(32)22(28)27(16,4)21(13-26(3,10-11-29)23(33)17(28)2)36-25(35)30-24(34)19-15-31-12-7-18(19)14-31/h10-11,16-19,21-23,33H,5-9,12-15H2,1-4H3,(H,30,34,35)/b11-10+/t16-,17+,18+,19+,21-,22?,23+,26-,27+,28?/m1/s1
InChIKeyVZPKOIFHOHRMPO-QOSFTJFOSA-N
MW504.64 g/mol
LogP3.85
Rot. Bonds3

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

[(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (PubChem CID 59804745) has the molecular formula C28H41FN2O5 and a molecular weight of 504.64 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
PubChem CID59804745
Molecular FormulaC28H41FN2O5
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name[(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESC[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(/C=C/F)[C@@H](O)[C@@H]3C
InChIInChI=1S/C28H41FN2O5/c1-16-5-8-28-9-6-20(32)22(28)27(16,4)21(13-26(3,10-11-29)23(33)17(28)2)36-25(35)30-24(34)19-15-31-12-7-18(19)14-31/h10-11,16-19,21-23,33H,5-9,12-15H2,1-4H3,(H,30,34,35)/b11-10+/t16-,17+,18+,19+,21-,22?,23+,26-,27+,28?/m1/s1
InChIKeyVZPKOIFHOHRMPO-QOSFTJFOSA-N
XLogP3.85
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The IUPAC name of [(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (CID 59804745) is [(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.
What is the SMILES notation for [(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The canonical SMILES for [(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-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)(/C=C/F)[C@@H](O)[C@@H]3C.
What is the InChIKey of [(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The InChIKey is VZPKOIFHOHRMPO-QOSFTJFOSA-N. The full InChI is InChI=1S/C28H41FN2O5/c1-16-5-8-28-9-6-20(32)22(28)27(16,4)21(13-26(3,10-11-29)23(33)17(28)2)36-25(35)30-24(34)19-15-31-12-7-18(19)14-31/h10-11,16-19,21-23,33H,5-9,12-15H2,1-4H3,(H,30,34,35)/b11-10+/t16-,17+,18+,19+,21-,22?,23+,26-,27+,28?/m1/s1.
What are the key properties of [(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
[(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate has a molecular weight of 504.64 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R,14R)-4-[(E)-2-fluoroethenyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is sourced from PubChem (CID 59804745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).