(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

C52H62N4O7Si — CID 140709945

IUPAC(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
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(OCc5ccccc5)cc5c(c4C[C@H]3C[C@@H]12)N(C)CC1CCN(C)C51
InChIInChI=1S/C52H62N4O7Si/c1-10-23-56(24-11-2)45-38-27-35-26-36-41(39(60-30-32-18-14-12-15-19-32)28-37-43-34(22-25-54(43)6)29-55(7)44(36)37)46(57)40(35)48(58)52(38,63-64(8,9)51(3,4)5)49(59)42-47(45)62-53-50(42)61-31-33-20-16-13-17-21-33/h10-21,28,34-35,38,43,45,57H,1-2,22-27,29-31H2,3-9H3/t34?,35-,38-,43?,45-,52-/m0/s1
InChIKeyOYHDNMADEOAHFA-HDZKZTRUSA-N
MW883.17 g/mol
LogP9.68
Rot. Bonds13

About (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

(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 (PubChem CID 140709945) has the molecular formula C52H62N4O7Si and a molecular weight of 883.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140709945
Molecular FormulaC52H62N4O7Si
Molecular Weight883.17 g/mol
Exact Mass882.44
IUPAC Name(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
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(OCc5ccccc5)cc5c(c4C[C@H]3C[C@@H]12)N(C)CC1CCN(C)C51
InChIInChI=1S/C52H62N4O7Si/c1-10-23-56(24-11-2)45-38-27-35-26-36-41(39(60-30-32-18-14-12-15-19-32)28-37-43-34(22-25-54(43)6)29-55(7)44(36)37)46(57)40(35)48(58)52(38,63-64(8,9)51(3,4)5)49(59)42-47(45)62-53-50(42)61-31-33-20-16-13-17-21-33/h10-21,28,34-35,38,43,45,57H,1-2,22-27,29-31H2,3-9H3/t34?,35-,38-,43?,45-,52-/m0/s1
InChIKeyOYHDNMADEOAHFA-HDZKZTRUSA-N
XLogP9.68
TPSA117.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.17
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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-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)-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
(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
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-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 67818561
(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
(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
(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)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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 174035941
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,3S,4S,11S)-18-(1-benzylpyrrolidin-2-yl)-11-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylamino)-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 140709949

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(OCc5ccccc5)cc5c(c4C[C@H]3C[C@@H]12)N(C)CC1CCN(C)C51.
What is the InChIKey of (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?
The InChIKey is OYHDNMADEOAHFA-HDZKZTRUSA-N. The full InChI is InChI=1S/C52H62N4O7Si/c1-10-23-56(24-11-2)45-38-27-35-26-36-41(39(60-30-32-18-14-12-15-19-32)28-37-43-34(22-25-54(43)6)29-55(7)44(36)37)46(57)40(35)48(58)52(38,63-64(8,9)51(3,4)5)49(59)42-47(45)62-53-50(42)61-31-33-20-16-13-17-21-33/h10-21,28,34-35,38,43,45,57H,1-2,22-27,29-31H2,3-9H3/t34?,35-,38-,43?,45-,52-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 883.17 g/mol, XLogP of 9.68, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140709945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).