17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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

C76H94N4O11 — CID 163169252

About 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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

17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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 163169252) has the molecular formula C76H94N4O11 and a molecular weight of 1239.60 g/mol. Its IUPAC name is 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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 Name: 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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: 163169252
• Molecular Formula: C76H94N4O11
• Molecular Weight: 1239.60 g/mol
• Exact Mass: 1238.69
• IUPAC Name: 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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
• SMILES: CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2O)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4CCC(C)CCc4cccc(O)c4CO)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
• InChI: InChI=1S/C76H94N4O11/c1-5-10-62-55-32-54(60(14-9-30-81)52-28-29-78-73(37-52)80-57-25-22-49-20-21-53(74(88)66(49)38-57)34-59(83)43-77-41-46(3)56-33-58(79-42-56)39-70(62)86)31-50-23-26-63(64-40-71(87)72(91-4)36-51(64)24-27-69(85)76(90)75(89)65(50)35-55)61-13-7-6-11-47(61)18-16-45(2)17-19-48-12-8-15-68(84)67(48)44-82/h6-8,11-13,15,20-22,25,28,33,36-38,40,42,45-46,50,54-55,59-60,62-63,65,70,76-84,86-88,90H,5,9-10,14,16-19,24,27,29-32,34-35,39,41,43-44H2,1-4H3
• InChIKey: URMAMPGMDXNEOC-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 257.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1239.60
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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 163169252) is 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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(cc3c2O)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4CCC(C)CCc4cccc(O)c4CO)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2.

What is the InChIKey of 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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 URMAMPGMDXNEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H94N4O11/c1-5-10-62-55-32-54(60(14-9-30-81)52-28-29-78-73(37-52)80-57-25-22-49-20-21-53(74(88)66(49)38-57)34-59(83)43-77-41-46(3)56-33-58(79-42-56)39-70(62)86)31-50-23-26-63(64-40-71(87)72(91-4)36-51(64)24-27-69(85)76(90)75(89)65(50)35-55)61-13-7-6-11-47(61)18-16-45(2)17-19-48-12-8-15-68(84)67(48)44-82/h6-8,11-13,15,20-22,25,28,33,36-38,40,42,45-46,50,54-55,59-60,62-63,65,70,76-84,86-88,90H,5,9-10,14,16-19,24,27,29-32,34-35,39,41,43-44H2,1-4H3.

What are the key properties of 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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?

17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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 1239.60 g/mol, XLogP of 10.72, 14 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 17,24,30,40,50-pentahydroxy-14-[2-[5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-8-(3-hydroxypropyl)-18-methoxy-36-methyl-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 163169252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).