(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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

C55H66FN3O7Si — CID 58493207

IUPAC(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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
SMILESCc1c(CN(CCc2ccccc2)CC(C)C)c(F)c2c(c1OCc1ccccc1)C(O)=C1C(=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]1C2
InChIInChI=1S/C55H66FN3O7Si/c1-34(2)30-59(27-26-36-20-14-11-15-21-36)31-41-35(3)49(63-32-37-22-16-12-17-23-37)44-40(46(41)56)28-39-29-42-47(58(7)8)50-45(53(57-65-50)64-33-38-24-18-13-19-25-38)52(62)55(42,51(61)43(39)48(44)60)66-67(9,10)54(4,5)6/h11-25,34,39,42,47,60H,26-33H2,1-10H3/t39-,42-,47-,55-/m0/s1
InChIKeyLKJQYTLOZJRLKH-ZABLIWGTSA-N
MW928.23 g/mol
LogP11.27
Rot. Bonds16

About (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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 58493207) has the molecular formula C55H66FN3O7Si and a molecular weight of 928.23 g/mol. Its IUPAC name is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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 CID58493207
Molecular FormulaC55H66FN3O7Si
Molecular Weight928.23 g/mol
Exact Mass927.47
IUPAC Name(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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
SMILESCc1c(CN(CCc2ccccc2)CC(C)C)c(F)c2c(c1OCc1ccccc1)C(O)=C1C(=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]1C2
InChIInChI=1S/C55H66FN3O7Si/c1-34(2)30-59(27-26-36-20-14-11-15-21-36)31-41-35(3)49(63-32-37-22-16-12-17-23-37)44-40(46(41)56)28-39-29-42-47(58(7)8)50-45(53(57-65-50)64-33-38-24-18-13-19-25-38)52(62)55(42,51(61)43(39)48(44)60)66-67(9,10)54(4,5)6/h11-25,34,39,42,47,60H,26-33H2,1-10H3/t39-,42-,47-,55-/m0/s1
InChIKeyLKJQYTLOZJRLKH-ZABLIWGTSA-N
XLogP11.27
TPSA114.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.23
LogP ≤ 511.27
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-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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 58493207) is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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 Cc1c(CN(CCc2ccccc2)CC(C)C)c(F)c2c(c1OCc1ccccc1)C(O)=C1C(=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]1C2.
What is the InChIKey of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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 LKJQYTLOZJRLKH-ZABLIWGTSA-N. The full InChI is InChI=1S/C55H66FN3O7Si/c1-34(2)30-59(27-26-36-20-14-11-15-21-36)31-41-35(3)49(63-32-37-22-16-12-17-23-37)44-40(46(41)56)28-39-29-42-47(58(7)8)50-45(53(57-65-50)64-33-38-24-18-13-19-25-38)52(62)55(42,51(61)43(39)48(44)60)66-67(9,10)54(4,5)6/h11-25,34,39,42,47,60H,26-33H2,1-10H3/t39-,42-,47-,55-/m0/s1.
What are the key properties of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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 928.23 g/mol, XLogP of 11.27, 16 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-17-methyl-18-[[2-methylpropyl(2-phenylethyl)amino]methyl]-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 58493207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).