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

C41H46FN3O7Si — CID 56949737

IUPAC(1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-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)cc(N)c4OCc4ccccc4)C[C@H]3C[C@@H]12
InChIInChI=1S/C41H46FN3O7Si/c1-40(2,3)53(6,7)52-41-27(33(45(4)5)36-32(38(41)48)39(44-51-36)50-22-24-16-12-9-13-17-24)19-25-18-26-28(42)20-29(43)35(31(26)34(46)30(25)37(41)47)49-21-23-14-10-8-11-15-23/h8-17,20,25,27,33,46H,18-19,21-22,43H2,1-7H3/t25-,27-,33-,41-/m0/s1
InChIKeyCBFPXURNRUURBD-FRYPYTHASA-N
MW739.92 g/mol
LogP7.84
Rot. Bonds9

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

(1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (PubChem CID 56949737) has the molecular formula C41H46FN3O7Si and a molecular weight of 739.92 g/mol. Its IUPAC name is (1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

Molecular Properties

Compound Name(1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
PubChem CID56949737
Molecular FormulaC41H46FN3O7Si
Molecular Weight739.92 g/mol
Exact Mass739.31
IUPAC Name(1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-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)cc(N)c4OCc4ccccc4)C[C@H]3C[C@@H]12
InChIInChI=1S/C41H46FN3O7Si/c1-40(2,3)53(6,7)52-41-27(33(45(4)5)36-32(38(41)48)39(44-51-36)50-22-24-16-12-9-13-17-24)19-25-18-26-28(42)20-29(43)35(31(26)34(46)30(25)37(41)47)49-21-23-14-10-8-11-15-23/h8-17,20,25,27,33,46H,18-19,21-22,43H2,1-7H3/t25-,27-,33-,41-/m0/s1
InChIKeyCBFPXURNRUURBD-FRYPYTHASA-N
XLogP7.84
TPSA137.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.92
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The IUPAC name of (1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (CID 56949737) is (1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.
What is the SMILES notation for (1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The canonical SMILES for (1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-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)cc(N)c4OCc4ccccc4)C[C@H]3C[C@@H]12.
What is the InChIKey of (1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The InChIKey is CBFPXURNRUURBD-FRYPYTHASA-N. The full InChI is InChI=1S/C41H46FN3O7Si/c1-40(2,3)53(6,7)52-41-27(33(45(4)5)36-32(38(41)48)39(44-51-36)50-22-24-16-12-9-13-17-24)19-25-18-26-28(42)20-29(43)35(31(26)34(46)30(25)37(41)47)49-21-23-14-10-8-11-15-23/h8-17,20,25,27,33,46H,18-19,21-22,43H2,1-7H3/t25-,27-,33-,41-/m0/s1.
What are the key properties of (1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
(1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione has a molecular weight of 739.92 g/mol, XLogP of 7.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,11S)-17-amino-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is sourced from PubChem (CID 56949737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).