tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate

C57H67F3N4O10Si — CID 140709932

IUPACtert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
SMILESC=CCN(CC=C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(OC(F)(F)F)c5c(c4OCc4ccccc4)N(C(=O)OC(C)(C)C)CC4CCN(C)C54)C[C@H]3C[C@@H]12
InChIInChI=1S/C57H67F3N4O10Si/c1-12-25-63(26-13-2)44-38-29-36-28-37-40(46(65)39(36)50(66)56(38,74-75(10,11)55(6,7)8)51(67)42-49(44)73-61-52(42)70-32-34-22-18-15-19-23-34)48(69-31-33-20-16-14-17-21-33)45-41(47(37)71-57(58,59)60)43-35(24-27-62(43)9)30-64(45)53(68)72-54(3,4)5/h12-23,35-36,38,43-44,65H,1-2,24-32H2,3-11H3/t35?,36-,38-,43?,44-,56-/m0/s1
InChIKeyPXMDXYOHGSHELE-ASWYMCGASA-N
MW1053.26 g/mol
LogP11.88
Rot. Bonds14

About tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate

tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate (PubChem CID 140709932) has the molecular formula C57H67F3N4O10Si and a molecular weight of 1053.26 g/mol. Its IUPAC name is tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
PubChem CID140709932
Molecular FormulaC57H67F3N4O10Si
Molecular Weight1053.26 g/mol
Exact Mass1052.46
IUPAC Nametert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
SMILESC=CCN(CC=C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(OC(F)(F)F)c5c(c4OCc4ccccc4)N(C(=O)OC(C)(C)C)CC4CCN(C)C54)C[C@H]3C[C@@H]12
InChIInChI=1S/C57H67F3N4O10Si/c1-12-25-63(26-13-2)44-38-29-36-28-37-40(46(65)39(36)50(66)56(38,74-75(10,11)55(6,7)8)51(67)42-49(44)73-61-52(42)70-32-34-22-18-15-19-23-34)48(69-31-33-20-16-14-17-21-33)45-41(47(37)71-57(58,59)60)43-35(24-27-62(43)9)30-64(45)53(68)72-54(3,4)5/h12-23,35-36,38,43-44,65H,1-2,24-32H2,3-11H3/t35?,36-,38-,43?,44-,56-/m0/s1
InChIKeyPXMDXYOHGSHELE-ASWYMCGASA-N
XLogP11.88
TPSA153.34 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.26
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate?
The IUPAC name of tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate (CID 140709932) is tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate.
What is the SMILES notation for tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate?
The canonical SMILES for tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate is C=CCN(CC=C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(OC(F)(F)F)c5c(c4OCc4ccccc4)N(C(=O)OC(C)(C)C)CC4CCN(C)C54)C[C@H]3C[C@@H]12.
What is the InChIKey of tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate?
The InChIKey is PXMDXYOHGSHELE-ASWYMCGASA-N. The full InChI is InChI=1S/C57H67F3N4O10Si/c1-12-25-63(26-13-2)44-38-29-36-28-37-40(46(65)39(36)50(66)56(38,74-75(10,11)55(6,7)8)51(67)42-49(44)73-61-52(42)70-32-34-22-18-15-19-23-34)48(69-31-33-20-16-14-17-21-33)45-41(47(37)71-57(58,59)60)43-35(24-27-62(43)9)30-64(45)53(68)72-54(3,4)5/h12-23,35-36,38,43-44,65H,1-2,24-32H2,3-11H3/t35?,36-,38-,43?,44-,56-/m0/s1.
What are the key properties of tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate?
tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate has a molecular weight of 1053.26 g/mol, XLogP of 11.88, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate is sourced from PubChem (CID 140709932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).