(1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione

C48H54FN3O7Si — CID 167336052

IUPAC(1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione
SMILESC=CCN[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)C[C@@H]4CCN(C)[C@H]54)C[C@H]3C[C@@H]12
InChIInChI=1S/C48H54FN3O7Si/c1-8-20-50-39-33-24-30-23-31-36(42(56-25-27-15-11-9-12-16-27)32-22-29-19-21-52(5)40(29)35(32)38(31)49)41(53)34(30)44(54)48(33,59-60(6,7)47(2,3)4)45(55)37-43(39)58-51-46(37)57-26-28-17-13-10-14-18-28/h8-18,29-30,33,39-40,50,53H,1,19-26H2,2-7H3/t29-,30-,33-,39-,40-,48-/m0/s1
InChIKeyFZMFGVNTCFOZPS-ISLYCYBFSA-N
MW832.06 g/mol
LogP9.02
Rot. Bonds11

About (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione

(1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione (PubChem CID 167336052) has the molecular formula C48H54FN3O7Si and a molecular weight of 832.06 g/mol. Its IUPAC name is (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione.

Molecular Properties

Compound Name(1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione
PubChem CID167336052
Molecular FormulaC48H54FN3O7Si
Molecular Weight832.06 g/mol
Exact Mass831.37
IUPAC Name(1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione
SMILESC=CCN[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)C[C@@H]4CCN(C)[C@H]54)C[C@H]3C[C@@H]12
InChIInChI=1S/C48H54FN3O7Si/c1-8-20-50-39-33-24-30-23-31-36(42(56-25-27-15-11-9-12-16-27)32-22-29-19-21-52(5)40(29)35(32)38(31)49)41(53)34(30)44(54)48(33,59-60(6,7)47(2,3)4)45(55)37-43(39)58-51-46(37)57-26-28-17-13-10-14-18-28/h8-18,29-30,33,39-40,50,53H,1,19-26H2,2-7H3/t29-,30-,33-,39-,40-,48-/m0/s1
InChIKeyFZMFGVNTCFOZPS-ISLYCYBFSA-N
XLogP9.02
TPSA123.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.06
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione?
The IUPAC name of (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione (CID 167336052) is (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione.
What is the SMILES notation for (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione?
The canonical SMILES for (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione is C=CCN[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)C[C@@H]4CCN(C)[C@H]54)C[C@H]3C[C@@H]12.
What is the InChIKey of (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione?
The InChIKey is FZMFGVNTCFOZPS-ISLYCYBFSA-N. The full InChI is InChI=1S/C48H54FN3O7Si/c1-8-20-50-39-33-24-30-23-31-36(42(56-25-27-15-11-9-12-16-27)32-22-29-19-21-52(5)40(29)35(32)38(31)49)41(53)34(30)44(54)48(33,59-60(6,7)47(2,3)4)45(55)37-43(39)58-51-46(37)57-26-28-17-13-10-14-18-28/h8-18,29-30,33,39-40,50,53H,1,19-26H2,2-7H3/t29-,30-,33-,39-,40-,48-/m0/s1.
What are the key properties of (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione?
(1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione has a molecular weight of 832.06 g/mol, XLogP of 9.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,10R,18S,25S,26S)-18-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-15-hydroxy-7-methyl-13,21-bis(phenylmethoxy)-25-(prop-2-enylamino)-23-oxa-7,22-diazaheptacyclo[14.11.0.03,14.05,12.06,10.018,26.020,24]heptacosa-3,5(12),13,15,20(24),21-hexaene-17,19-dione is sourced from PubChem (CID 167336052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).