tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione

C145H195N5O34 — CID 157306057

IUPACtert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione
SMILESCCN(C(=O)OC(C)(C)C)c1cc(C#CC[C@@H]2OC(C)(C)O[C@@H]2[C@H](C)/C=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O.CCN(C(=O)OC(C)(C)C)c1cc(C)c2c(c1)C#CC[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.CCN(C(=O)OC(C)(C)C)c1cc(C)c2c(c1)C#CC[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)/C=C\[C@@H](C)[C@H](C)OC2=O.CCN(C(=O)OC(C)(C)C)c1cc(C)c2c(c1)C#CC[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)/C=C\[C@@H](C)[C@H](C)OC2=O.CCNc1cc(O)c2c(c1)C#CC[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C33H47NO8.C31H43NO6.C30H41NO7.C30H39NO7.C21H25NO6/c1-12-34(30(37)42-31(5,6)7)24-18-23(27-26(19-24)39-33(10,11)41-29(27)36)14-13-15-25-28(40-32(8,9)38-25)21(3)17-16-20(2)22(4)35;1-11-32(29(34)38-30(6,7)8)24-17-21(4)26-23(18-24)13-12-14-25-27(37-31(9,10)36-25)20(3)16-15-19(2)22(5)35-28(26)33;2*1-10-31(28(34)38-29(5,6)7)22-16-19(3)25-21(17-22)12-11-13-24-26(37-30(8,9)36-24)23(32)15-14-18(2)20(4)35-27(25)33;1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h16-22,25,28,35H,12,15H2,1-11H3;15-20,22,25,27H,11,14H2,1-10H3;14-18,20,23-24,26,32H,10,13H2,1-9H3;14-18,20,24,26H,10,13H2,1-9H3;8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b17-16-;16-15-;2*15-14-;9-8-/t20-,21-,22+,25+,28-;19-,20-,22+,25+,27-;18-,20+,23-,24+,26-;18-,20+,24+,26-;12-,13+,16+,20+/m11111/s1
InChIKeyBCMGNMRFGFSZTB-JWVYXXDVSA-N
MW2552.16 g/mol
LogP24.69
Rot. Bonds15

About tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione

tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione (PubChem CID 157306057) has the molecular formula C145H195N5O34 and a molecular weight of 2552.16 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione
PubChem CID157306057
Molecular FormulaC145H195N5O34
Molecular Weight2552.16 g/mol
Exact Mass2550.37
IUPAC Nametert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione
SMILESCCN(C(=O)OC(C)(C)C)c1cc(C#CC[C@@H]2OC(C)(C)O[C@@H]2[C@H](C)/C=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O.CCN(C(=O)OC(C)(C)C)c1cc(C)c2c(c1)C#CC[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.CCN(C(=O)OC(C)(C)C)c1cc(C)c2c(c1)C#CC[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)/C=C\[C@@H](C)[C@H](C)OC2=O.CCN(C(=O)OC(C)(C)C)c1cc(C)c2c(c1)C#CC[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)/C=C\[C@@H](C)[C@H](C)OC2=O.CCNc1cc(O)c2c(c1)C#CC[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C33H47NO8.C31H43NO6.C30H41NO7.C30H39NO7.C21H25NO6/c1-12-34(30(37)42-31(5,6)7)24-18-23(27-26(19-24)39-33(10,11)41-29(27)36)14-13-15-25-28(40-32(8,9)38-25)21(3)17-16-20(2)22(4)35;1-11-32(29(34)38-30(6,7)8)24-17-21(4)26-23(18-24)13-12-14-25-27(37-31(9,10)36-25)20(3)16-15-19(2)22(5)35-28(26)33;2*1-10-31(28(34)38-29(5,6)7)22-16-19(3)25-21(17-22)12-11-13-24-26(37-30(8,9)36-24)23(32)15-14-18(2)20(4)35-27(25)33;1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h16-22,25,28,35H,12,15H2,1-11H3;15-20,22,25,27H,11,14H2,1-10H3;14-18,20,23-24,26,32H,10,13H2,1-9H3;14-18,20,24,26H,10,13H2,1-9H3;8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b17-16-;16-15-;2*15-14-;9-8-/t20-,21-,22+,25+,28-;19-,20-,22+,25+,27-;18-,20+,23-,24+,26-;18-,20+,24+,26-;12-,13+,16+,20+/m11111/s1
InChIKeyBCMGNMRFGFSZTB-JWVYXXDVSA-N
XLogP24.69
TPSA480.05 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds15
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002552.16
LogP ≤ 524.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione?
The IUPAC name of tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione (CID 157306057) is tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione.
What is the SMILES notation for tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione?
The canonical SMILES for tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione is CCN(C(=O)OC(C)(C)C)c1cc(C#CC[C@@H]2OC(C)(C)O[C@@H]2[C@H](C)/C=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O.CCN(C(=O)OC(C)(C)C)c1cc(C)c2c(c1)C#CC[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.CCN(C(=O)OC(C)(C)C)c1cc(C)c2c(c1)C#CC[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)/C=C\[C@@H](C)[C@H](C)OC2=O.CCN(C(=O)OC(C)(C)C)c1cc(C)c2c(c1)C#CC[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)/C=C\[C@@H](C)[C@H](C)OC2=O.CCNc1cc(O)c2c(c1)C#CC[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione?
The InChIKey is BCMGNMRFGFSZTB-JWVYXXDVSA-N. The full InChI is InChI=1S/C33H47NO8.C31H43NO6.C30H41NO7.C30H39NO7.C21H25NO6/c1-12-34(30(37)42-31(5,6)7)24-18-23(27-26(19-24)39-33(10,11)41-29(27)36)14-13-15-25-28(40-32(8,9)38-25)21(3)17-16-20(2)22(4)35;1-11-32(29(34)38-30(6,7)8)24-17-21(4)26-23(18-24)13-12-14-25-27(37-31(9,10)36-25)20(3)16-15-19(2)22(5)35-28(26)33;2*1-10-31(28(34)38-29(5,6)7)22-16-19(3)25-21(17-22)12-11-13-24-26(37-30(8,9)36-24)23(32)15-14-18(2)20(4)35-27(25)33;1-4-22-15-10-14-6-5-7-16(23)20(26)17(24)9-8-12(2)13(3)28-21(27)19(14)18(25)11-15/h16-22,25,28,35H,12,15H2,1-11H3;15-20,22,25,27H,11,14H2,1-10H3;14-18,20,23-24,26,32H,10,13H2,1-9H3;14-18,20,24,26H,10,13H2,1-9H3;8-13,16,20,22-23,25-26H,4,7H2,1-3H3/b17-16-;16-15-;2*15-14-;9-8-/t20-,21-,22+,25+,28-;19-,20-,22+,25+,27-;18-,20+,23-,24+,26-;18-,20+,24+,26-;12-,13+,16+,20+/m11111/s1.
What are the key properties of tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione?
tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione has a molecular weight of 2552.16 g/mol, XLogP of 24.69, 15 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[5-[3-[(4S,5R)-5-[(Z,2R,5R,6S)-6-hydroxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-ynyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18-pentamethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;tert-butyl N-ethyl-N-[(5S,9S,11Z,13R,14S)-7,7,13,14,18-pentamethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-2-yn-20-yl]carbamate;(4S,5R,6Z,9S,10S)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-yne-2,8-dione is sourced from PubChem (CID 157306057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).