tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate

C38H52N8O10 — CID 12061606

IUPACtert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1NC(=O)NCC(=O)NCc2ccc(cc2)CNC(=O)CNC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCc2ccc(cc2)CNC1=O
InChIInChI=1S/C38H52N8O10/c1-37(2,3)55-31(49)15-27-33(51)41-19-25-11-13-26(14-12-25)20-42-34(52)28(16-32(50)56-38(4,5)6)46-36(54)44-22-30(48)40-18-24-9-7-23(8-10-24)17-39-29(47)21-43-35(53)45-27/h7-14,27-28H,15-22H2,1-6H3,(H,39,47)(H,40,48)(H,41,51)(H,42,52)(H2,43,45,53)(H2,44,46,54)/t27-,28-/m0/s1
InChIKeyKRYUGNFKAGXGLN-NSOVKSMOSA-N
MW780.88 g/mol
LogP0.66
Rot. Bonds4

About tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate

tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate (PubChem CID 12061606) has the molecular formula C38H52N8O10 and a molecular weight of 780.88 g/mol. Its IUPAC name is tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate
PubChem CID12061606
Molecular FormulaC38H52N8O10
Molecular Weight780.88 g/mol
Exact Mass780.38
IUPAC Nametert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1NC(=O)NCC(=O)NCc2ccc(cc2)CNC(=O)CNC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCc2ccc(cc2)CNC1=O
InChIInChI=1S/C38H52N8O10/c1-37(2,3)55-31(49)15-27-33(51)41-19-25-11-13-26(14-12-25)20-42-34(52)28(16-32(50)56-38(4,5)6)46-36(54)44-22-30(48)40-18-24-9-7-23(8-10-24)17-39-29(47)21-43-35(53)45-27/h7-14,27-28H,15-22H2,1-6H3,(H,39,47)(H,40,48)(H,41,51)(H,42,52)(H2,43,45,53)(H2,44,46,54)/t27-,28-/m0/s1
InChIKeyKRYUGNFKAGXGLN-NSOVKSMOSA-N
XLogP0.66
TPSA251.26 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.88
LogP ≤ 50.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate?
The IUPAC name of tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate (CID 12061606) is tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1NC(=O)NCC(=O)NCc2ccc(cc2)CNC(=O)CNC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCc2ccc(cc2)CNC1=O.
What is the InChIKey of tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate?
The InChIKey is KRYUGNFKAGXGLN-NSOVKSMOSA-N. The full InChI is InChI=1S/C38H52N8O10/c1-37(2,3)55-31(49)15-27-33(51)41-19-25-11-13-26(14-12-25)20-42-34(52)28(16-32(50)56-38(4,5)6)46-36(54)44-22-30(48)40-18-24-9-7-23(8-10-24)17-39-29(47)21-43-35(53)45-27/h7-14,27-28H,15-22H2,1-6H3,(H,39,47)(H,40,48)(H,41,51)(H,42,52)(H2,43,45,53)(H2,44,46,54)/t27-,28-/m0/s1.
What are the key properties of tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate?
tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate has a molecular weight of 780.88 g/mol, XLogP of 0.66, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5S,24S)-24-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7,10,19,22,25-hexaoxo-3,6,8,11,18,21,23,26-octazatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-5-yl]acetate is sourced from PubChem (CID 12061606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).