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

C28H44N2O6 — CID 25144552

IUPAC[(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESCCO[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN3CCC2C3)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H44N2O6/c1-6-35-26(4)13-21(36-25(34)29-24(33)19-15-30-12-9-18(19)14-30)27(5)16(2)7-10-28(17(3)23(26)32)11-8-20(31)22(27)28/h16-19,21-23,32H,6-15H2,1-5H3,(H,29,33,34)/t16-,17+,18?,19+,21-,22?,23+,26-,27+,28?/m1/s1
InChIKeyOKCPCXZEALGHKC-BUCHFHFCSA-N
MW504.67 g/mol
LogP3.16
Rot. Bonds4

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

[(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (PubChem CID 25144552) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is [(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
PubChem CID25144552
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Name[(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESCCO[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN3CCC2C3)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H44N2O6/c1-6-35-26(4)13-21(36-25(34)29-24(33)19-15-30-12-9-18(19)14-30)27(5)16(2)7-10-28(17(3)23(26)32)11-8-20(31)22(27)28/h16-19,21-23,32H,6-15H2,1-5H3,(H,29,33,34)/t16-,17+,18?,19+,21-,22?,23+,26-,27+,28?/m1/s1
InChIKeyOKCPCXZEALGHKC-BUCHFHFCSA-N
XLogP3.16
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-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,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The IUPAC name of [(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (CID 25144552) is [(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.
What is the SMILES notation for [(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The canonical SMILES for [(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is CCO[C@]1(C)C[C@@H](OC(=O)NC(=O)[C@H]2CN3CCC2C3)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The InChIKey is OKCPCXZEALGHKC-BUCHFHFCSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-6-35-26(4)13-21(36-25(34)29-24(33)19-15-30-12-9-18(19)14-30)27(5)16(2)7-10-28(17(3)23(26)32)11-8-20(31)22(27)28/h16-19,21-23,32H,6-15H2,1-5H3,(H,29,33,34)/t16-,17+,18?,19+,21-,22?,23+,26-,27+,28?/m1/s1.
What are the key properties of [(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
[(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate has a molecular weight of 504.67 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is sourced from PubChem (CID 25144552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).