[(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate

C52H53N3O7 — CID 163161896

IUPAC[(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate
SMILESCCNc1ccccc1C[C@@H]1C=CC2=CC(N)NC3=C2[C@@H]1[C@@H]1CC[C@@]2(Cc4cc(O)cc(OC)c4-c4ccc5c(c42)O[C@H](c2cc(OC)c(O)cc2CC#C3)[C@H]5COC(C)=O)C1
InChIInChI=1S/C52H53N3O7/c1-5-54-40-11-7-6-9-30(40)19-31-13-14-32-22-45(53)55-41-12-8-10-29-21-42(58)43(59-3)24-38(29)50-39(27-61-28(2)56)36-15-16-37-47-34(20-35(57)23-44(47)60-4)26-52(49(37)51(36)62-50)18-17-33(25-52)46(31)48(32)41/h6-7,9,11,13-16,20-24,31,33,39,45-46,50,54-55,57-58H,5,10,17-19,25-27,53H2,1-4H3/t31-,33+,39-,45?,46-,50+,52-/m0/s1
InChIKeyRHNHTLXHLPTWNR-FKASBUPSSA-N
MW832.01 g/mol
LogP8.26
Rot. Bonds8

About [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate

[(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate (PubChem CID 163161896) has the molecular formula C52H53N3O7 and a molecular weight of 832.01 g/mol. Its IUPAC name is [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate
PubChem CID163161896
Molecular FormulaC52H53N3O7
Molecular Weight832.01 g/mol
Exact Mass831.39
IUPAC Name[(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate
SMILESCCNc1ccccc1C[C@@H]1C=CC2=CC(N)NC3=C2[C@@H]1[C@@H]1CC[C@@]2(Cc4cc(O)cc(OC)c4-c4ccc5c(c42)O[C@H](c2cc(OC)c(O)cc2CC#C3)[C@H]5COC(C)=O)C1
InChIInChI=1S/C52H53N3O7/c1-5-54-40-11-7-6-9-30(40)19-31-13-14-32-22-45(53)55-41-12-8-10-29-21-42(58)43(59-3)24-38(29)50-39(27-61-28(2)56)36-15-16-37-47-34(20-35(57)23-44(47)60-4)26-52(49(37)51(36)62-50)18-17-33(25-52)46(31)48(32)41/h6-7,9,11,13-16,20-24,31,33,39,45-46,50,54-55,57-58H,5,10,17-19,25-27,53H2,1-4H3/t31-,33+,39-,45?,46-,50+,52-/m0/s1
InChIKeyRHNHTLXHLPTWNR-FKASBUPSSA-N
XLogP8.26
TPSA144.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.01
LogP ≤ 58.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate?
The IUPAC name of [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate (CID 163161896) is [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate.
What is the SMILES notation for [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate?
The canonical SMILES for [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate is CCNc1ccccc1C[C@@H]1C=CC2=CC(N)NC3=C2[C@@H]1[C@@H]1CC[C@@]2(Cc4cc(O)cc(OC)c4-c4ccc5c(c42)O[C@H](c2cc(OC)c(O)cc2CC#C3)[C@H]5COC(C)=O)C1.
What is the InChIKey of [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate?
The InChIKey is RHNHTLXHLPTWNR-FKASBUPSSA-N. The full InChI is InChI=1S/C52H53N3O7/c1-5-54-40-11-7-6-9-30(40)19-31-13-14-32-22-45(53)55-41-12-8-10-29-21-42(58)43(59-3)24-38(29)50-39(27-61-28(2)56)36-15-16-37-47-34(20-35(57)23-44(47)60-4)26-52(49(37)51(36)62-50)18-17-33(25-52)46(31)48(32)41/h6-7,9,11,13-16,20-24,31,33,39,45-46,50,54-55,57-58H,5,10,17-19,25-27,53H2,1-4H3/t31-,33+,39-,45?,46-,50+,52-/m0/s1.
What are the key properties of [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate?
[(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate has a molecular weight of 832.01 g/mol, XLogP of 8.26, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,23S,38R)-11-amino-6-[[2-(ethylamino)phenyl]methyl]-19,33-dihydroxy-20,31-dimethoxy-24-oxa-12-azanonacyclo[23.11.1.11,4.15,9.123,26.017,22.029,37.030,35.013,39]tetraconta-7,9,13(39),17,19,21,25,27,29(37),30(35),31,33-dodecaen-14-yn-38-yl]methyl acetate is sourced from PubChem (CID 163161896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).