(1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione

C47H56FN3O7Si — CID 58493192

IUPAC(1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-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)c5c(c4OCc4ccccc4)CN(C(C)(C)C)C5)C[C@H]3C[C@@H]12
InChIInChI=1S/C47H56FN3O7Si/c1-45(2,3)51-23-31-32(24-51)40(55-25-27-17-13-11-14-18-27)35-30(37(31)48)21-29-22-33-38(50(7)8)41-36(44(49-57-41)56-26-28-19-15-12-16-20-28)43(54)47(33,42(53)34(29)39(35)52)58-59(9,10)46(4,5)6/h11-20,29,33,38,52H,21-26H2,1-10H3/t29-,33-,38-,47-/m0/s1
InChIKeySBLDGAZBFCQPNL-KIISQIKBSA-N
MW822.06 g/mol
LogP9.38
Rot. Bonds9

About (1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione

(1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione (PubChem CID 58493192) has the molecular formula C47H56FN3O7Si and a molecular weight of 822.06 g/mol. Its IUPAC name is (1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione.

Molecular Properties

Compound Name(1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione
PubChem CID58493192
Molecular FormulaC47H56FN3O7Si
Molecular Weight822.06 g/mol
Exact Mass821.39
IUPAC Name(1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-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)c5c(c4OCc4ccccc4)CN(C(C)(C)C)C5)C[C@H]3C[C@@H]12
InChIInChI=1S/C47H56FN3O7Si/c1-45(2,3)51-23-31-32(24-51)40(55-25-27-17-13-11-14-18-27)35-30(37(31)48)21-29-22-33-38(50(7)8)41-36(44(49-57-41)56-26-28-19-15-12-16-20-28)43(54)47(33,42(53)34(29)39(35)52)58-59(9,10)46(4,5)6/h11-20,29,33,38,52H,21-26H2,1-10H3/t29-,33-,38-,47-/m0/s1
InChIKeySBLDGAZBFCQPNL-KIISQIKBSA-N
XLogP9.38
TPSA114.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.06
LogP ≤ 59.38
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)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione?
The IUPAC name of (1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione (CID 58493192) is (1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione.
What is the SMILES notation for (1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione?
The canonical SMILES for (1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-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)c5c(c4OCc4ccccc4)CN(C(C)(C)C)C5)C[C@H]3C[C@@H]12.
What is the InChIKey of (1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione?
The InChIKey is SBLDGAZBFCQPNL-KIISQIKBSA-N. The full InChI is InChI=1S/C47H56FN3O7Si/c1-45(2,3)51-23-31-32(24-51)40(55-25-27-17-13-11-14-18-27)35-30(37(31)48)21-29-22-33-38(50(7)8)41-36(44(49-57-41)56-26-28-19-15-12-16-20-28)43(54)47(33,42(53)34(29)39(35)52)58-59(9,10)46(4,5)6/h11-20,29,33,38,52H,21-26H2,1-10H3/t29-,33-,38-,47-/m0/s1.
What are the key properties of (1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione?
(1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione has a molecular weight of 822.06 g/mol, XLogP of 9.38, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,11S)-19-tert-butyl-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-22-fluoro-14-hydroxy-8,16-bis(phenylmethoxy)-6-oxa-7,19-diazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-5(9),7,13,15(23),16,21-hexaene-10,12-dione is sourced from PubChem (CID 58493192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).