(9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione

C67H80N4O6 — CID 163176187

IUPAC(9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione
SMILESCC[C@@H]1CC[C@@H]2CCCC[C@@]23c2cc(c[nH]2)[C@@H](C)CNC[C@H](O)Cc2ccc4ccc(cc4c2)NC2=CC(=CCN2)C[C@H]2C[C@H](C[C@H]4C(=O)CC(=O)CCc5cc(OC)c(O)cc5[C@@H](c5ccccc5)C#C[C@H]4C2)[C@H]1[C@@H]3O
InChIInChI=1S/C67H80N4O6/c1-4-45-15-19-53-12-8-9-24-67(53)63-35-52(39-70-63)41(2)38-68-40-56(73)30-42-13-14-46-16-20-54(32-50(46)27-42)71-64-31-43(23-25-69-64)26-44-28-48-18-22-57(47-10-6-5-7-11-47)58-37-61(75)62(77-3)34-49(58)17-21-55(72)36-60(74)59(48)33-51(29-44)65(45)66(67)76/h5-7,10-11,13-14,16,20,23,27,31-32,34-35,37,39,41,44-45,48,51,53,56-57,59,65-66,68-71,73,75-76H,4,8-9,12,15,17,19,21,24-26,28-30,33,36,38,40H2,1-3H3/t41-,44+,45+,48-,51+,53-,56+,57+,59+,65-,66-,67-/m0/s1
InChIKeyXIPBOJZVNOVXME-AGUAMXAGSA-N
MW1037.40 g/mol
LogP11.55
Rot. Bonds3

About (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione

(9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione (PubChem CID 163176187) has the molecular formula C67H80N4O6 and a molecular weight of 1037.40 g/mol. Its IUPAC name is (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione.

Molecular Properties

Compound Name(9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione
PubChem CID163176187
Molecular FormulaC67H80N4O6
Molecular Weight1037.40 g/mol
Exact Mass1036.61
IUPAC Name(9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione
SMILESCC[C@@H]1CC[C@@H]2CCCC[C@@]23c2cc(c[nH]2)[C@@H](C)CNC[C@H](O)Cc2ccc4ccc(cc4c2)NC2=CC(=CCN2)C[C@H]2C[C@H](C[C@H]4C(=O)CC(=O)CCc5cc(OC)c(O)cc5[C@@H](c5ccccc5)C#C[C@H]4C2)[C@H]1[C@@H]3O
InChIInChI=1S/C67H80N4O6/c1-4-45-15-19-53-12-8-9-24-67(53)63-35-52(39-70-63)41(2)38-68-40-56(73)30-42-13-14-46-16-20-54(32-50(46)27-42)71-64-31-43(23-25-69-64)26-44-28-48-18-22-57(47-10-6-5-7-11-47)58-37-61(75)62(77-3)34-49(58)17-21-55(72)36-60(74)59(48)33-51(29-44)65(45)66(67)76/h5-7,10-11,13-14,16,20,23,27,31-32,34-35,37,39,41,44-45,48,51,53,56-57,59,65-66,68-71,73,75-76H,4,8-9,12,15,17,19,21,24-26,28-30,33,36,38,40H2,1-3H3/t41-,44+,45+,48-,51+,53-,56+,57+,59+,65-,66-,67-/m0/s1
InChIKeyXIPBOJZVNOVXME-AGUAMXAGSA-N
XLogP11.55
TPSA155.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.40
LogP ≤ 511.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione?
The IUPAC name of (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione (CID 163176187) is (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione.
What is the SMILES notation for (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione?
The canonical SMILES for (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione is CC[C@@H]1CC[C@@H]2CCCC[C@@]23c2cc(c[nH]2)[C@@H](C)CNC[C@H](O)Cc2ccc4ccc(cc4c2)NC2=CC(=CCN2)C[C@H]2C[C@H](C[C@H]4C(=O)CC(=O)CCc5cc(OC)c(O)cc5[C@@H](c5ccccc5)C#C[C@H]4C2)[C@H]1[C@@H]3O.
What is the InChIKey of (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione?
The InChIKey is XIPBOJZVNOVXME-AGUAMXAGSA-N. The full InChI is InChI=1S/C67H80N4O6/c1-4-45-15-19-53-12-8-9-24-67(53)63-35-52(39-70-63)41(2)38-68-40-56(73)30-42-13-14-46-16-20-54(32-50(46)27-42)71-64-31-43(23-25-69-64)26-44-28-48-18-22-57(47-10-6-5-7-11-47)58-37-61(75)62(77-3)34-49(58)17-21-55(72)36-60(74)59(48)33-51(29-44)65(45)66(67)76/h5-7,10-11,13-14,16,20,23,27,31-32,34-35,37,39,41,44-45,48,51,53,56-57,59,65-66,68-71,73,75-76H,4,8-9,12,15,17,19,21,24-26,28-30,33,36,38,40H2,1-3H3/t41-,44+,45+,48-,51+,53-,56+,57+,59+,65-,66-,67-/m0/s1.
What are the key properties of (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione?
(9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione has a molecular weight of 1037.40 g/mol, XLogP of 11.55, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S,14S,26R,28R,29S,30R,33S,38S,43R,47R,59S)-30-ethyl-17,47,59-trihydroxy-18-methoxy-43-methyl-14-phenyl-2,4,40,45-tetrazadecacyclo[47.5.3.13,7.19,28.129,38.139,42.011,26.015,20.033,38.052,56]henhexaconta-1(55),3(61),6,15,17,19,39(58),41,49(57),50,52(56),53-dodecaen-12-yne-23,25-dione is sourced from PubChem (CID 163176187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).