(1R,3S,4S,11S)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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

C46H52BrFN2O9Si — CID 140709986

About (1R,3S,4S,11S)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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 140709986) has the molecular formula C46H52BrFN2O9Si and a molecular weight of 903.91 g/mol. Its IUPAC name is (1R,3S,4S,11S)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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: 140709986
• Molecular Formula: C46H52BrFN2O9Si
• Molecular Weight: 903.91 g/mol
• Exact Mass: 902.26
• IUPAC Name: (1R,3S,4S,11S)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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
• SMILES: CC(C)(C)[Si](C)(C)O[C@]12C(=O)C3=C(O)c4c(c(F)c(C(CO)CO)c(Br)c4OCc4ccccc4)C[C@H]3C[C@H]1[C@H](N1CCCC1)c1onc(OCc3ccccc3)c1C2=O
• InChI: InChI=1S/C46H52BrFN2O9Si/c1-45(2,3)60(4,5)59-46-31(38(50-18-12-13-19-50)41-35(43(46)55)44(49-58-41)57-25-27-16-10-7-11-17-27)21-28-20-30-34(39(53)33(28)42(46)54)40(56-24-26-14-8-6-9-15-26)36(47)32(37(30)48)29(22-51)23-52/h6-11,14-17,28-29,31,38,51-53H,12-13,18-25H2,1-5H3/t28-,31-,38-,46-/m0/s1
• InChIKey: RKRBHJBVWIIWGZ-WVEITFSOSA-N
• XLogP: 8.63
• TPSA: 151.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.91
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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 140709986) is (1R,3S,4S,11S)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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 CC(C)(C)[Si](C)(C)O[C@]12C(=O)C3=C(O)c4c(c(F)c(C(CO)CO)c(Br)c4OCc4ccccc4)C[C@H]3C[C@H]1[C@H](N1CCCC1)c1onc(OCc3ccccc3)c1C2=O.

What is the InChIKey of (1R,3S,4S,11S)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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 RKRBHJBVWIIWGZ-WVEITFSOSA-N. The full InChI is InChI=1S/C46H52BrFN2O9Si/c1-45(2,3)60(4,5)59-46-31(38(50-18-12-13-19-50)41-35(43(46)55)44(49-58-41)57-25-27-16-10-7-11-17-27)21-28-20-30-34(39(53)33(28)42(46)54)40(56-24-26-14-8-6-9-15-26)36(47)32(37(30)48)29(22-51)23-52/h6-11,14-17,28-29,31,38,51-53H,12-13,18-25H2,1-5H3/t28-,31-,38-,46-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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 903.91 g/mol, XLogP of 8.63, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-17-bromo-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-19-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-4-pyrrolidin-1-yl-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 140709986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).