(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione

C43H49FN2O8Si — CID 58493194

IUPAC(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
SMILESCOc1c(C)c(OCc2ccccc2)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1=C2O
InChIInChI=1S/C43H49FN2O8Si/c1-24-36(51-22-25-16-12-10-13-17-25)31-28(33(44)37(24)50-7)20-27-21-29-34(46(5)6)38-32(41(45-53-38)52-23-26-18-14-11-15-19-26)40(49)43(29,39(48)30(27)35(31)47)54-55(8,9)42(2,3)4/h10-19,27,29,34,47H,20-23H2,1-9H3/t27-,29-,34-,43-/m0/s1
InChIKeyGELGIZJHWOKREB-RMDGOBHUSA-N
MW768.96 g/mol
LogP8.58
Rot. Bonds10

About (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (PubChem CID 58493194) has the molecular formula C43H49FN2O8Si and a molecular weight of 768.96 g/mol. Its IUPAC name is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione.

Molecular Properties

Compound Name(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
PubChem CID58493194
Molecular FormulaC43H49FN2O8Si
Molecular Weight768.96 g/mol
Exact Mass768.32
IUPAC Name(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
SMILESCOc1c(C)c(OCc2ccccc2)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1=C2O
InChIInChI=1S/C43H49FN2O8Si/c1-24-36(51-22-25-16-12-10-13-17-25)31-28(33(44)37(24)50-7)20-27-21-29-34(46(5)6)38-32(41(45-53-38)52-23-26-18-14-11-15-19-26)40(49)43(29,39(48)30(27)35(31)47)54-55(8,9)42(2,3)4/h10-19,27,29,34,47H,20-23H2,1-9H3/t27-,29-,34-,43-/m0/s1
InChIKeyGELGIZJHWOKREB-RMDGOBHUSA-N
XLogP8.58
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 58.58
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 (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?
The IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (CID 58493194) is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione.
What is the SMILES notation for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?
The canonical SMILES for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione is COc1c(C)c(OCc2ccccc2)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1=C2O.
What is the InChIKey of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?
The InChIKey is GELGIZJHWOKREB-RMDGOBHUSA-N. The full InChI is InChI=1S/C43H49FN2O8Si/c1-24-36(51-22-25-16-12-10-13-17-25)31-28(33(44)37(24)50-7)20-27-21-29-34(46(5)6)38-32(41(45-53-38)52-23-26-18-14-11-15-19-26)40(49)43(29,39(48)30(27)35(31)47)54-55(8,9)42(2,3)4/h10-19,27,29,34,47H,20-23H2,1-9H3/t27-,29-,34-,43-/m0/s1.
What are the key properties of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione has a molecular weight of 768.96 g/mol, XLogP of 8.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-methoxy-17-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione is sourced from PubChem (CID 58493194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).