tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate

C40H50N2O9Si — CID 59512781

IUPACtert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate
SMILESC[C@H]1c2cccc(OC(=O)OC(C)(C)C)c2C(O)=C2C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C40H50N2O9Si/c1-22-24-18-15-19-27(48-37(46)49-38(2,3)4)28(24)32(43)29-25(22)20-26-31(42(8)9)33-30(36(41-50-33)47-21-23-16-13-12-14-17-23)35(45)40(26,34(29)44)51-52(10,11)39(5,6)7/h12-19,22,25-26,31,43H,20-21H2,1-11H3/t22-,25+,26-,31-,40-/m0/s1
InChIKeyGGSLAWMBJQNNDC-IMLLCESISA-N
MW730.93 g/mol
LogP8.42
Rot. Bonds7

About tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate

tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate (PubChem CID 59512781) has the molecular formula C40H50N2O9Si and a molecular weight of 730.93 g/mol. Its IUPAC name is tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate
PubChem CID59512781
Molecular FormulaC40H50N2O9Si
Molecular Weight730.93 g/mol
Exact Mass730.33
IUPAC Nametert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate
SMILESC[C@H]1c2cccc(OC(=O)OC(C)(C)C)c2C(O)=C2C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C40H50N2O9Si/c1-22-24-18-15-19-27(48-37(46)49-38(2,3)4)28(24)32(43)29-25(22)20-26-31(42(8)9)33-30(36(41-50-33)47-21-23-16-13-12-14-17-23)35(45)40(26,34(29)44)51-52(10,11)39(5,6)7/h12-19,22,25-26,31,43H,20-21H2,1-11H3/t22-,25+,26-,31-,40-/m0/s1
InChIKeyGGSLAWMBJQNNDC-IMLLCESISA-N
XLogP8.42
TPSA137.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.93
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate?
The IUPAC name of tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate (CID 59512781) is tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate.
What is the SMILES notation for tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate?
The canonical SMILES for tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate is C[C@H]1c2cccc(OC(=O)OC(C)(C)C)c2C(O)=C2C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]21.
What is the InChIKey of tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate?
The InChIKey is GGSLAWMBJQNNDC-IMLLCESISA-N. The full InChI is InChI=1S/C40H50N2O9Si/c1-22-24-18-15-19-27(48-37(46)49-38(2,3)4)28(24)32(43)29-25(22)20-26-31(42(8)9)33-30(36(41-50-33)47-21-23-16-13-12-14-17-23)35(45)40(26,34(29)44)51-52(10,11)39(5,6)7/h12-19,22,25-26,31,43H,20-21H2,1-11H3/t22-,25+,26-,31-,40-/m0/s1.
What are the key properties of tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate?
tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate has a molecular weight of 730.93 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-21-methyl-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaen-16-yl] carbonate is sourced from PubChem (CID 59512781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).