tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate

C56H70FN3O8Si — CID 157214831

IUPACtert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate
SMILESC=CCN1Cc2c(F)c3c(c(OCc4ccccc4)c2N(C(=O)OC(C)(C)C)CC1(C)C)C(O)=C1C(=O)[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(CC=C4OCc4ccccc4)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C56H70FN3O8Si/c1-14-27-59-30-39-45(57)38-28-36-29-40-46(58(10)11)37-25-26-41(65-31-34-21-17-15-18-22-34)43(37)51(63)56(40,68-69(12,13)54(5,6)7)50(62)42(36)48(61)44(38)49(66-32-35-23-19-16-20-24-35)47(39)60(33-55(59,8)9)52(64)67-53(2,3)4/h14-24,26,36,40,46,61H,1,25,27-33H2,2-13H3/t36-,40-,46+,56-/m0/s1
InChIKeyLGKATQZVXYXCOE-YKOHIKSISA-N
MW960.27 g/mol
LogP11.03
Rot. Bonds11

About tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate

tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate (PubChem CID 157214831) has the molecular formula C56H70FN3O8Si and a molecular weight of 960.27 g/mol. Its IUPAC name is tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate
PubChem CID157214831
Molecular FormulaC56H70FN3O8Si
Molecular Weight960.27 g/mol
Exact Mass959.49
IUPAC Nametert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate
SMILESC=CCN1Cc2c(F)c3c(c(OCc4ccccc4)c2N(C(=O)OC(C)(C)C)CC1(C)C)C(O)=C1C(=O)[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(CC=C4OCc4ccccc4)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C56H70FN3O8Si/c1-14-27-59-30-39-45(57)38-28-36-29-40-46(58(10)11)37-25-26-41(65-31-34-21-17-15-18-22-34)43(37)51(63)56(40,68-69(12,13)54(5,6)7)50(62)42(36)48(61)44(38)49(66-32-35-23-19-16-20-24-35)47(39)60(33-55(59,8)9)52(64)67-53(2,3)4/h14-24,26,36,40,46,61H,1,25,27-33H2,2-13H3/t36-,40-,46+,56-/m0/s1
InChIKeyLGKATQZVXYXCOE-YKOHIKSISA-N
XLogP11.03
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.27
LogP ≤ 511.03
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate with MolForge

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Related Compounds

tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate
CID 153449097
tert-butyl (1R,19S,26S,27S)-7-benzyl-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
CID 140709947
tert-butyl (1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
CID 140709932
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-18-[2-(methylamino)ethyl]-17-(2-methylpropylamino)-8,16-bis(phenylmethoxy)-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 67817732
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-19-(dimethylamino)-14-hydroxy-4-[methyl(prop-2-enyl)amino]-8,16-bis(phenylmethoxy)-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
CID 140709924
tert-butyl (1R,19S,26S,27S)-26-amino-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-7-methyl-18,20-dioxo-14,22-bis(phenylmethoxy)-4-(trifluoromethoxy)-24-oxa-7,12,23-triazaheptacyclo[15.11.0.03,15.05,13.06,10.019,27.021,25]octacosa-3(15),4,13,16,21(25),22-hexaene-12-carboxylate
CID 140709908
(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2,4-dihydroxy-23,25-dioxo-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-7-carbaldehyde
CID 53259385
(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
(1R,3S,4S,11S)-4-[bis(prop-2-enyl)amino]-11-[tert-butyl(dimethyl)silyl]oxy-19-chloro-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 167335962
(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
tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate
CID 53260876
(1R,3S,4S,11S)-18-bromo-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-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(20),16,18-hexaene-10,12-dione
CID 72712380

Frequently Asked Questions

What is the IUPAC name of tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate?
The IUPAC name of tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate (CID 157214831) is tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate.
What is the SMILES notation for tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate?
The canonical SMILES for tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate is C=CCN1Cc2c(F)c3c(c(OCc4ccccc4)c2N(C(=O)OC(C)(C)C)CC1(C)C)C(O)=C1C(=O)[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(CC=C4OCc4ccccc4)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.
What is the InChIKey of tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate?
The InChIKey is LGKATQZVXYXCOE-YKOHIKSISA-N. The full InChI is InChI=1S/C56H70FN3O8Si/c1-14-27-59-30-39-45(57)38-28-36-29-40-46(58(10)11)37-25-26-41(65-31-34-21-17-15-18-22-34)43(37)51(63)56(40,68-69(12,13)54(5,6)7)50(62)42(36)48(61)44(38)49(66-32-35-23-19-16-20-24-35)47(39)60(33-55(59,8)9)52(64)67-53(2,3)4/h14-24,26,36,40,46,61H,1,25,27-33H2,2-13H3/t36-,40-,46+,56-/m0/s1.
What are the key properties of tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate?
tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate has a molecular weight of 960.27 g/mol, XLogP of 11.03, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (15R,17S,18S,25S)-25-[tert-butyl(dimethyl)silyl]oxy-18-(dimethylamino)-12-fluoro-2-hydroxy-8,8-dimethyl-24,26-dioxo-4,22-bis(phenylmethoxy)-9-prop-2-enyl-6,9-diazahexacyclo[13.11.0.03,13.05,11.017,25.019,23]hexacosa-1,3(13),4,11,19(23),21-hexaene-6-carboxylate is sourced from PubChem (CID 157214831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).