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

C63H71F3N4O10Si — CID 140709947

IUPACtert-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
SMILESC=CCN(CC=C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(OC(F)(F)F)c5c(c4OCc4ccccc4)N(C(=O)OC(C)(C)C)CC4CCN(Cc6ccccc6)C54)C[C@H]3C[C@@H]12
InChIInChI=1S/C63H71F3N4O10Si/c1-11-29-68(30-12-2)50-44-33-42-32-43-46(52(71)45(42)56(72)62(44,80-81(9,10)61(6,7)8)57(73)48-55(50)79-67-58(48)76-37-40-26-20-15-21-27-40)54(75-36-39-24-18-14-19-25-39)51-47(53(43)77-63(64,65)66)49-41(35-70(51)59(74)78-60(3,4)5)28-31-69(49)34-38-22-16-13-17-23-38/h11-27,41-42,44,49-50,71H,1-2,28-37H2,3-10H3/t41?,42-,44-,49?,50-,62-/m0/s1
InChIKeyHVOCQBNAKSGCKV-QWEJGQBJSA-N
MW1129.36 g/mol
LogP13.45
Rot. Bonds16

About 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

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 (PubChem CID 140709947) has the molecular formula C63H71F3N4O10Si and a molecular weight of 1129.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140709947
Molecular FormulaC63H71F3N4O10Si
Molecular Weight1129.36 g/mol
Exact Mass1128.49
IUPAC Nametert-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
SMILESC=CCN(CC=C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(OC(F)(F)F)c5c(c4OCc4ccccc4)N(C(=O)OC(C)(C)C)CC4CCN(Cc6ccccc6)C54)C[C@H]3C[C@@H]12
InChIInChI=1S/C63H71F3N4O10Si/c1-11-29-68(30-12-2)50-44-33-42-32-43-46(52(71)45(42)56(72)62(44,80-81(9,10)61(6,7)8)57(73)48-55(50)79-67-58(48)76-37-40-26-20-15-21-27-40)54(75-36-39-24-18-14-19-25-39)51-47(53(43)77-63(64,65)66)49-41(35-70(51)59(74)78-60(3,4)5)28-31-69(49)34-38-22-16-13-17-23-38/h11-27,41-42,44,49-50,71H,1-2,28-37H2,3-10H3/t41?,42-,44-,49?,50-,62-/m0/s1
InChIKeyHVOCQBNAKSGCKV-QWEJGQBJSA-N
XLogP13.45
TPSA153.34 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.36
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 (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 with MolForge

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Related Compounds

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
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
(1R,19S,26S,27S)-26-[bis(prop-2-enyl)amino]-19-[tert-butyl(dimethyl)silyl]oxy-16-hydroxy-5,10-dimethyl-14,22-bis(phenylmethoxy)-24-oxa-5,10,23-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,25]octacosa-3,12,14,16,21(25),22-hexaene-18,20-dione
CID 140709945
(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,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 (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
(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
(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-amino-4-[ethyl(prop-2-enyl)amino]-11,14-dihydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethoxy)-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 138509347
(1R,3S,4S,11S)-4-(azetidin-1-yl)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-8,16-bis(phenylmethoxy)-19-(trifluoromethyl)-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 140709976
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(CC=C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(OC(F)(F)F)c5c(c4OCc4ccccc4)N(C(=O)OC(C)(C)C)CC4CCN(Cc6ccccc6)C54)C[C@H]3C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is HVOCQBNAKSGCKV-QWEJGQBJSA-N. The full InChI is InChI=1S/C63H71F3N4O10Si/c1-11-29-68(30-12-2)50-44-33-42-32-43-46(52(71)45(42)56(72)62(44,80-81(9,10)61(6,7)8)57(73)48-55(50)79-67-58(48)76-37-40-26-20-15-21-27-40)54(75-36-39-24-18-14-19-25-39)51-47(53(43)77-63(64,65)66)49-41(35-70(51)59(74)78-60(3,4)5)28-31-69(49)34-38-22-16-13-17-23-38/h11-27,41-42,44,49-50,71H,1-2,28-37H2,3-10H3/t41?,42-,44-,49?,50-,62-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1129.36 g/mol, XLogP of 13.45, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140709947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).