tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

C46H79N2O8- — CID 90889068

IUPACtert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
SMILES[CH2-]C1CC2C3(C)CC(O)C(C4(C)CCC(C(C)(C)O)O4)C3(C)CCC23CC32CCC(OCC(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)(C)C12
InChIInChI=1S/C46H79N2O8/c1-28-24-31-43(13)25-30(49)35(44(14)19-17-33(54-44)41(10,11)52)42(43,12)21-22-45(31)27-46(45)20-18-32(40(8,9)34(28)46)53-26-29(48-37(51)56-39(5,6)7)16-15-23-47-36(50)55-38(2,3)4/h28-35,49,52H,1,15-27H2,2-14H3,(H,47,50)(H,48,51)/q-1
InChIKeySSSXITIEKDHJFM-UHFFFAOYSA-N
MW788.14 g/mol
LogP8.75
Rot. Bonds10

About tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (PubChem CID 90889068) has the molecular formula C46H79N2O8- and a molecular weight of 788.14 g/mol. Its IUPAC name is tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
PubChem CID90889068
Molecular FormulaC46H79N2O8-
Molecular Weight788.14 g/mol
Exact Mass787.58
IUPAC Nametert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
SMILES[CH2-]C1CC2C3(C)CC(O)C(C4(C)CCC(C(C)(C)O)O4)C3(C)CCC23CC32CCC(OCC(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)(C)C12
InChIInChI=1S/C46H79N2O8/c1-28-24-31-43(13)25-30(49)35(44(14)19-17-33(54-44)41(10,11)52)42(43,12)21-22-45(31)27-46(45)20-18-32(40(8,9)34(28)46)53-26-29(48-37(51)56-39(5,6)7)16-15-23-47-36(50)55-38(2,3)4/h28-35,49,52H,1,15-27H2,2-14H3,(H,47,50)(H,48,51)/q-1
InChIKeySSSXITIEKDHJFM-UHFFFAOYSA-N
XLogP8.75
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.14
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (CID 90889068) is tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is [CH2-]C1CC2C3(C)CC(O)C(C4(C)CCC(C(C)(C)O)O4)C3(C)CCC23CC32CCC(OCC(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)(C)C12.
What is the InChIKey of tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The InChIKey is SSSXITIEKDHJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H79N2O8/c1-28-24-31-43(13)25-30(49)35(44(14)19-17-33(54-44)41(10,11)52)42(43,12)21-22-45(31)27-46(45)20-18-32(40(8,9)34(28)46)53-26-29(48-37(51)56-39(5,6)7)16-15-23-47-36(50)55-38(2,3)4/h28-35,49,52H,1,15-27H2,2-14H3,(H,47,50)(H,48,51)/q-1.
What are the key properties of tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate has a molecular weight of 788.14 g/mol, XLogP of 8.75, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methanidyl-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 90889068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).