26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione

C82H96N4O9 — CID 163132132

About 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione

26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione (PubChem CID 163132132) has the molecular formula C82H96N4O9 and a molecular weight of 1281.69 g/mol. Its IUPAC name is 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione.

Molecular Properties

• Compound Name: 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione
• PubChem CID: 163132132
• Molecular Formula: C82H96N4O9
• Molecular Weight: 1281.69 g/mol
• Exact Mass: 1280.72
• IUPAC Name: 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione
• SMILES: CCCC1C2CC3CC4C#CC(c5cc(O)c(OC)cc5CCC(=O)C(O)C(=O)C4C2)c2ccccc2C2CC(C)C(Cc4cccc(O)c4)C(C#CCC3C3=CCNC(=C3)Nc3ccc4ccc(c(O)c4c3)CC(O)CNCC(C)c3c[nH]c(c3)C3(CCCCC3)C1O)C2
• InChI: InChI=1S/C82H96N4O9/c1-5-13-66-59-37-58-36-53-23-26-68(70-44-74(90)75(95-4)40-54(70)24-27-73(89)80(93)79(92)71(53)39-59)67-18-8-7-17-65(67)57-32-48(2)69(34-50-14-11-16-62(87)33-50)52(35-57)15-12-19-64(58)55-28-31-84-77(42-55)86-61-25-22-51-20-21-56(78(91)72(51)43-61)38-63(88)47-83-45-49(3)60-41-76(85-46-60)82(81(66)94)29-9-6-10-30-82/h7-8,11,14,16-18,20-22,25,28,33,40-44,46,48-49,52-53,57-59,63-64,66,68-69,71,80-81,83-88,90-91,93-94H,5-6,9-10,13,19,24,27,29-32,34-39,45,47H2,1-4H3
• InChIKey: GNRQMBBOKSSRHQ-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 216.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1281.69
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione?

The IUPAC name of 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione (CID 163132132) is 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione.

What is the SMILES notation for 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione?

The canonical SMILES for 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione is CCCC1C2CC3CC4C#CC(c5cc(O)c(OC)cc5CCC(=O)C(O)C(=O)C4C2)c2ccccc2C2CC(C)C(Cc4cccc(O)c4)C(C#CCC3C3=CCNC(=C3)Nc3ccc4ccc(c(O)c4c3)CC(O)CNCC(C)c3c[nH]c(c3)C3(CCCCC3)C1O)C2.

What is the InChIKey of 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione?

The InChIKey is GNRQMBBOKSSRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H96N4O9/c1-5-13-66-59-37-58-36-53-23-26-68(70-44-74(90)75(95-4)40-54(70)24-27-73(89)80(93)79(92)71(53)39-59)67-18-8-7-17-65(67)57-32-48(2)69(34-50-14-11-16-62(87)33-50)52(35-57)15-12-19-64(58)55-28-31-84-77(42-55)86-61-25-22-51-20-21-56(78(91)72(51)43-61)38-63(88)47-83-45-49(3)60-41-76(85-46-60)82(81(66)94)29-9-6-10-30-82/h7-8,11,14,16-18,20-22,25,28,33,40-44,46,48-49,52-53,57-59,63-64,66,68-69,71,80-81,83-88,90-91,93-94H,5-6,9-10,13,19,24,27,29-32,34-39,45,47H2,1-4H3.

What are the key properties of 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione?

26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione has a molecular weight of 1281.69 g/mol, XLogP of 13.31, 5 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 26,33,42,52,62-pentahydroxy-13-[(3-hydroxyphenyl)methyl]-27-methoxy-14,48-dimethyl-41-propylspiro[2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-43,1'-cyclohexane]-32,34-dione is sourced from PubChem (CID 163132132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).