47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione

C70H82N4O9 — CID 163176388

IUPAC47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3cc(Cc4ccccc4)c(cc3c2O)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
InChIInChI=1S/C70H82N4O9/c1-4-12-58-51-30-50(28-46-20-22-57(44-15-9-6-10-16-44)59-38-65(79)66(83-3)34-47(59)21-23-63(77)70(82)69(81)60(46)33-51)56(17-11-26-75)48-24-25-72-67(35-48)74-62-37-61-45(29-52(62)27-43-13-7-5-8-14-43)18-19-49(68(61)80)32-55(76)41-71-39-42(2)53-31-54(73-40-53)36-64(58)78/h5-10,13-16,18-19,24,29,31,34-35,37-38,40,42,46,50-51,55-58,60,64,70-76,78-80,82H,4,11-12,17,21,23,25-28,30,32-33,36,39,41H2,1-3H3
InChIKeyXKWOFKWKARKORH-UHFFFAOYSA-N
MW1123.44 g/mol
LogP9.91
Rot. Bonds9

About 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione

47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione (PubChem CID 163176388) has the molecular formula C70H82N4O9 and a molecular weight of 1123.44 g/mol. Its IUPAC name is 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione.

Molecular Properties

Compound Name47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione
PubChem CID163176388
Molecular FormulaC70H82N4O9
Molecular Weight1123.44 g/mol
Exact Mass1122.61
IUPAC Name47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3cc(Cc4ccccc4)c(cc3c2O)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
InChIInChI=1S/C70H82N4O9/c1-4-12-58-51-30-50(28-46-20-22-57(44-15-9-6-10-16-44)59-38-65(79)66(83-3)34-47(59)21-23-63(77)70(82)69(81)60(46)33-51)56(17-11-26-75)48-24-25-72-67(35-48)74-62-37-61-45(29-52(62)27-43-13-7-5-8-14-43)18-19-49(68(61)80)32-55(76)41-71-39-42(2)53-31-54(73-40-53)36-64(58)78/h5-10,13-16,18-19,24,29,31,34-35,37-38,40,42,46,50-51,55-58,60,64,70-76,78-80,82H,4,11-12,17,21,23,25-28,30,32-33,36,39,41H2,1-3H3
InChIKeyXKWOFKWKARKORH-UHFFFAOYSA-N
XLogP9.91
TPSA216.63 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001123.44
LogP ≤ 59.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione?
The IUPAC name of 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione (CID 163176388) is 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione.
What is the SMILES notation for 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione?
The canonical SMILES for 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione is CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3cc(Cc4ccccc4)c(cc3c2O)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2.
What is the InChIKey of 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione?
The InChIKey is XKWOFKWKARKORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82N4O9/c1-4-12-58-51-30-50(28-46-20-22-57(44-15-9-6-10-16-44)59-38-65(79)66(83-3)34-47(59)21-23-63(77)70(82)69(81)60(46)33-51)56(17-11-26-75)48-24-25-72-67(35-48)74-62-37-61-45(29-52(62)27-43-13-7-5-8-14-43)18-19-49(68(61)80)32-55(76)41-71-39-42(2)53-31-54(73-40-53)36-64(58)78/h5-10,13-16,18-19,24,29,31,34-35,37-38,40,42,46,50-51,55-58,60,64,70-76,78-80,82H,4,11-12,17,21,23,25-28,30,32-33,36,39,41H2,1-3H3.
What are the key properties of 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione?
47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione has a molecular weight of 1123.44 g/mol, XLogP of 9.91, 9 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 47-benzyl-17,24,30,40,50-pentahydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(47),3(53),6,15,17,19,32(51),34,42(50),43,45,48-dodecaen-12-yne-23,25-dione is sourced from PubChem (CID 163176388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).