(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione

C49H60FN3O7Si — CID 58493190

IUPAC(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(F)c5c(c4OCc4ccccc4)CN(CC(C)(C)C)CC5)C[C@H]3C[C@@H]12
InChIInChI=1S/C49H60FN3O7Si/c1-47(2,3)28-53-22-21-32-34(25-53)42(57-26-29-17-13-11-14-18-29)37-33(39(32)50)23-31-24-35-40(52(7)8)43-38(46(51-59-43)58-27-30-19-15-12-16-20-30)45(56)49(35,44(55)36(31)41(37)54)60-61(9,10)48(4,5)6/h11-20,31,35,40,54H,21-28H2,1-10H3/t31-,35-,40-,49-/m0/s1
InChIKeyGZMPTBWTOKYUHR-SDMTWYQXSA-N
MW850.12 g/mol
LogP9.67
Rot. Bonds10

About (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione

(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione (PubChem CID 58493190) has the molecular formula C49H60FN3O7Si and a molecular weight of 850.12 g/mol. Its IUPAC name is (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione.

Molecular Properties

Compound Name(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione
PubChem CID58493190
Molecular FormulaC49H60FN3O7Si
Molecular Weight850.12 g/mol
Exact Mass849.42
IUPAC Name(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(F)c5c(c4OCc4ccccc4)CN(CC(C)(C)C)CC5)C[C@H]3C[C@@H]12
InChIInChI=1S/C49H60FN3O7Si/c1-47(2,3)28-53-22-21-32-34(25-53)42(57-26-29-17-13-11-14-18-29)37-33(39(32)50)23-31-24-35-40(52(7)8)43-38(46(51-59-43)58-27-30-19-15-12-16-20-30)45(56)49(35,44(55)36(31)41(37)54)60-61(9,10)48(4,5)6/h11-20,31,35,40,54H,21-28H2,1-10H3/t31-,35-,40-,49-/m0/s1
InChIKeyGZMPTBWTOKYUHR-SDMTWYQXSA-N
XLogP9.67
TPSA114.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.12
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione?
The IUPAC name of (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione (CID 58493190) is (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione.
What is the SMILES notation for (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione?
The canonical SMILES for (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(F)c5c(c4OCc4ccccc4)CN(CC(C)(C)C)CC5)C[C@H]3C[C@@H]12.
What is the InChIKey of (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione?
The InChIKey is GZMPTBWTOKYUHR-SDMTWYQXSA-N. The full InChI is InChI=1S/C49H60FN3O7Si/c1-47(2,3)28-53-22-21-32-34(25-53)42(57-26-29-17-13-11-14-18-29)37-33(39(32)50)23-31-24-35-40(52(7)8)43-38(46(51-59-43)58-27-30-19-15-12-16-20-30)45(56)49(35,44(55)36(31)41(37)54)60-61(9,10)48(4,5)6/h11-20,31,35,40,54H,21-28H2,1-10H3/t31-,35-,40-,49-/m0/s1.
What are the key properties of (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione?
(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione has a molecular weight of 850.12 g/mol, XLogP of 9.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-7-(2,2-dimethylpropyl)-11-fluoro-2-hydroxy-4,21-bis(phenylmethoxy)-19-oxa-7,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),11,18(22),20-hexaene-23,25-dione is sourced from PubChem (CID 58493190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).