17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione

C76H92N4O9 — CID 163176509

About 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione

17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione (PubChem CID 163176509) has the molecular formula C76H92N4O9 and a molecular weight of 1205.59 g/mol. Its IUPAC name is 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione.

Molecular Properties

• Compound Name: 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione
• PubChem CID: 163176509
• Molecular Formula: C76H92N4O9
• Molecular Weight: 1205.59 g/mol
• Exact Mass: 1204.69
• IUPAC Name: 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione
• SMILES: CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2O)NC2=CC(=CCN2)C2(CCCC2)C2CC3C#CC(c4ccccc4CCC(C)CCc4cccc(O)c4)c4cc(O)c(OC)cc4CCC(=O)C(O)C(=O)C3CC1C2
• InChI: InChI=1S/C76H92N4O9/c1-5-11-63-54-34-57(76(29-8-9-30-76)56-28-31-78-72(39-56)80-58-25-22-50-20-21-53(73(86)67(50)40-58)36-61(82)45-77-43-47(3)55-35-59(79-44-55)41-69(63)84)33-51-23-26-64(62-15-7-6-13-49(62)19-17-46(2)16-18-48-12-10-14-60(81)32-48)65-42-70(85)71(89-4)38-52(65)24-27-68(83)75(88)74(87)66(51)37-54/h6-7,10,12-15,20-22,25,28,32,35,38-40,42,44,46-47,51,54,57,61,63-64,66,69,75,77-82,84-86,88H,5,8-9,11,16-19,24,27,29-31,33-34,36-37,41,43,45H2,1-4H3
• InChIKey: XLSWABAWPYBNAR-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 216.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1205.59
LogP ≤ 5	12.40
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 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione?

The IUPAC name of 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione (CID 163176509) is 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione.

What is the SMILES notation for 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione?

The canonical SMILES for 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione is CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2O)NC2=CC(=CCN2)C2(CCCC2)C2CC3C#CC(c4ccccc4CCC(C)CCc4cccc(O)c4)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-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione?

The InChIKey is XLSWABAWPYBNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92N4O9/c1-5-11-63-54-34-57(76(29-8-9-30-76)56-28-31-78-72(39-56)80-58-25-22-50-20-21-53(73(86)67(50)40-58)36-61(82)45-77-43-47(3)55-35-59(79-44-55)41-69(63)84)33-51-23-26-64(62-15-7-6-13-49(62)19-17-46(2)16-18-48-12-10-14-60(81)32-48)65-42-70(85)71(89-4)38-52(65)24-27-68(83)75(88)74(87)66(51)37-54/h6-7,10,12-15,20-22,25,28,32,35,38-40,42,44,46-47,51,54,57,61,63-64,66,69,75,77-82,84-86,88H,5,8-9,11,16-19,24,27,29-31,33-34,36-37,41,43,45H2,1-4H3.

What are the key properties of 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione?

17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione has a molecular weight of 1205.59 g/mol, XLogP of 12.40, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17,24,30,40,50-pentahydroxy-14-[2-[5-(3-hydroxyphenyl)-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[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-8,1'-cyclopentane]-23,25-dione is sourced from PubChem (CID 163176509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).