17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione

C65H80N4O8 — CID 163123346

IUPAC17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C(CCC(O)CC)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
InChIInChI=1S/C65H80N4O8/c1-5-10-56-48-28-47(27-43-16-20-55(42-11-8-7-9-12-42)57-35-61(74)62(77-4)32-44(57)17-22-59(72)65(76)64(75)58(43)31-48)54(21-19-52(70)6-2)45-23-24-67-63(33-45)69-50-18-15-41-14-13-40(25-46(41)29-50)26-53(71)38-66-36-39(3)49-30-51(68-37-49)34-60(56)73/h7-9,11-15,18,23,25,29-30,32-33,35,37,39,43,47-48,52-56,58,60,65-71,73-74,76H,5-6,10,17,19,21-22,24,26-28,31,34,36,38H2,1-4H3
InChIKeyCHYYIXDTLGPJFM-UHFFFAOYSA-N
MW1045.37 g/mol
LogP9.39
Rot. Bonds8

About 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione

17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione (PubChem CID 163123346) has the molecular formula C65H80N4O8 and a molecular weight of 1045.37 g/mol. Its IUPAC name is 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione.

Molecular Properties

Compound Name17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
PubChem CID163123346
Molecular FormulaC65H80N4O8
Molecular Weight1045.37 g/mol
Exact Mass1044.60
IUPAC Name17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C(CCC(O)CC)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
InChIInChI=1S/C65H80N4O8/c1-5-10-56-48-28-47(27-43-16-20-55(42-11-8-7-9-12-42)57-35-61(74)62(77-4)32-44(57)17-22-59(72)65(76)64(75)58(43)31-48)54(21-19-52(70)6-2)45-23-24-67-63(33-45)69-50-18-15-41-14-13-40(25-46(41)29-50)26-53(71)38-66-36-39(3)49-30-51(68-37-49)34-60(56)73/h7-9,11-15,18,23,25,29-30,32-33,35,37,39,43,47-48,52-56,58,60,65-71,73-74,76H,5-6,10,17,19,21-22,24,26-28,31,34,36,38H2,1-4H3
InChIKeyCHYYIXDTLGPJFM-UHFFFAOYSA-N
XLogP9.39
TPSA196.40 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.37
LogP ≤ 59.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
The IUPAC name of 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione (CID 163123346) is 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione.
What is the SMILES notation for 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
The canonical SMILES for 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione is CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C(CCC(O)CC)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2.
What is the InChIKey of 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
The InChIKey is CHYYIXDTLGPJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H80N4O8/c1-5-10-56-48-28-47(27-43-16-20-55(42-11-8-7-9-12-42)57-35-61(74)62(77-4)32-44(57)17-22-59(72)65(76)64(75)58(43)31-48)54(21-19-52(70)6-2)45-23-24-67-63(33-45)69-50-18-15-41-14-13-40(25-46(41)29-50)26-53(71)38-66-36-39(3)49-30-51(68-37-49)34-60(56)73/h7-9,11-15,18,23,25,29-30,32-33,35,37,39,43,47-48,52-56,58,60,65-71,73-74,76H,5-6,10,17,19,21-22,24,26-28,31,34,36,38H2,1-4H3.
What are the key properties of 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione has a molecular weight of 1045.37 g/mol, XLogP of 9.39, 8 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 17,24,30,40-tetrahydroxy-8-(3-hydroxypentyl)-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(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione is sourced from PubChem (CID 163123346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).