[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate

C39H58N8O6 — CID 25026976

IUPAC[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate
SMILESCC[C@]1(C)CC(OC(=O)NC(=O)C2CCN(C(=O)Cn3cnc4c(N5CCC(C)C5N)ncnc43)CC2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)[C@@H]1O
InChIInChI=1S/C39H58N8O6/c1-7-37(5)18-27(38(6)23(3)8-13-39(24(4)31(37)50)14-9-26(48)30(38)39)53-36(52)44-35(51)25-11-15-45(16-12-25)28(49)19-46-21-43-29-33(46)41-20-42-34(29)47-17-10-22(2)32(47)40/h20-25,27,30-32,50H,7-19,40H2,1-6H3,(H,44,51,52)/t22?,23?,24?,27?,30?,31-,32?,37+,38?,39?/m0/s1
InChIKeySEJYUVIYKRKUGY-RYBNXAMZSA-N
MW734.94 g/mol
LogP4.04
Rot. Bonds6

About [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate

[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate (PubChem CID 25026976) has the molecular formula C39H58N8O6 and a molecular weight of 734.94 g/mol. Its IUPAC name is [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate.

Molecular Properties

Compound Name[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate
PubChem CID25026976
Molecular FormulaC39H58N8O6
Molecular Weight734.94 g/mol
Exact Mass734.45
IUPAC Name[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate
SMILESCC[C@]1(C)CC(OC(=O)NC(=O)C2CCN(C(=O)Cn3cnc4c(N5CCC(C)C5N)ncnc43)CC2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)[C@@H]1O
InChIInChI=1S/C39H58N8O6/c1-7-37(5)18-27(38(6)23(3)8-13-39(24(4)31(37)50)14-9-26(48)30(38)39)53-36(52)44-35(51)25-11-15-45(16-12-25)28(49)19-46-21-43-29-33(46)41-20-42-34(29)47-17-10-22(2)32(47)40/h20-25,27,30-32,50H,7-19,40H2,1-6H3,(H,44,51,52)/t22?,23?,24?,27?,30?,31-,32?,37+,38?,39?/m0/s1
InChIKeySEJYUVIYKRKUGY-RYBNXAMZSA-N
XLogP4.04
TPSA185.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate?
The IUPAC name of [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate (CID 25026976) is [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate.
What is the SMILES notation for [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate?
The canonical SMILES for [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate is CC[C@]1(C)CC(OC(=O)NC(=O)C2CCN(C(=O)Cn3cnc4c(N5CCC(C)C5N)ncnc43)CC2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)[C@@H]1O.
What is the InChIKey of [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate?
The InChIKey is SEJYUVIYKRKUGY-RYBNXAMZSA-N. The full InChI is InChI=1S/C39H58N8O6/c1-7-37(5)18-27(38(6)23(3)8-13-39(24(4)31(37)50)14-9-26(48)30(38)39)53-36(52)44-35(51)25-11-15-45(16-12-25)28(49)19-46-21-43-29-33(46)41-20-42-34(29)47-17-10-22(2)32(47)40/h20-25,27,30-32,50H,7-19,40H2,1-6H3,(H,44,51,52)/t22?,23?,24?,27?,30?,31-,32?,37+,38?,39?/m0/s1.
What are the key properties of [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate?
[(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate has a molecular weight of 734.94 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[1-[2-[6-(2-amino-3-methylpyrrolidin-1-yl)purin-9-yl]acetyl]piperidine-4-carbonyl]carbamate is sourced from PubChem (CID 25026976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).