tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate

C31H52N2O7 — CID 160848176

IUPACtert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate
SMILESCC[C@@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](CN2CCN(C(=O)OC(C)(C)C)CC2)[C@@H]1O
InChIInChI=1S/C31H52N2O7/c1-8-29(6)17-23(39-24(36)19-34)30(7)20(2)9-11-31(12-10-22(35)25(30)31)21(26(29)37)18-32-13-15-33(16-14-32)27(38)40-28(3,4)5/h20-21,23,25-26,34,37H,8-19H2,1-7H3/t20-,21+,23-,25?,26+,29+,30+,31+/m1/s1
InChIKeyQHVPNAZXLUJNIF-NOUZMDGHSA-N
MW564.76 g/mol
LogP3.64
Rot. Bonds5

About tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate (PubChem CID 160848176) has the molecular formula C31H52N2O7 and a molecular weight of 564.76 g/mol. Its IUPAC name is tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate
PubChem CID160848176
Molecular FormulaC31H52N2O7
Molecular Weight564.76 g/mol
Exact Mass564.38
IUPAC Nametert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate
SMILESCC[C@@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](CN2CCN(C(=O)OC(C)(C)C)CC2)[C@@H]1O
InChIInChI=1S/C31H52N2O7/c1-8-29(6)17-23(39-24(36)19-34)30(7)20(2)9-11-31(12-10-22(35)25(30)31)21(26(29)37)18-32-13-15-33(16-14-32)27(38)40-28(3,4)5/h20-21,23,25-26,34,37H,8-19H2,1-7H3/t20-,21+,23-,25?,26+,29+,30+,31+/m1/s1
InChIKeyQHVPNAZXLUJNIF-NOUZMDGHSA-N
XLogP3.64
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.76
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[(1S,2R,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-4,7,14-trimethyl-9-oxo-2-(piperazin-4-ium-1-ylmethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 156676321
[(1S,2R,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-phosphanyloxyacetate
CID 162090659
tert-butyl (2R)-2-[[3-[2-[[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 59438711
ethane;ethene;(3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate
CID 142558023
[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-4-(hydroxymethyl)-2,7,14-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[tert-butyl(diphenyl)silyl]oxyacetate
CID 158102385
[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
CID 10117183
[(2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetate
CID 25161331
[(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
[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate
CID 150165596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate (CID 160848176) is tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate is CC[C@@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](CN2CCN(C(=O)OC(C)(C)C)CC2)[C@@H]1O.
What is the InChIKey of tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate?
The InChIKey is QHVPNAZXLUJNIF-NOUZMDGHSA-N. The full InChI is InChI=1S/C31H52N2O7/c1-8-29(6)17-23(39-24(36)19-34)30(7)20(2)9-11-31(12-10-22(35)25(30)31)21(26(29)37)18-32-13-15-33(16-14-32)27(38)40-28(3,4)5/h20-21,23,25-26,34,37H,8-19H2,1-7H3/t20-,21+,23-,25?,26+,29+,30+,31+/m1/s1.
What are the key properties of tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate has a molecular weight of 564.76 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S,2S,3S,4S,6R,7R,14R)-4-ethyl-3-hydroxy-6-(2-hydroxyacetyl)oxy-4,7,14-trimethyl-9-oxo-2-tricyclo[5.4.3.01,8]tetradecanyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 160848176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).