18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione

C60H63N3O7-2 — CID 162790944

About 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione

18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione (PubChem CID 162790944) has the molecular formula C60H63N3O7-2 and a molecular weight of 938.18 g/mol. Its IUPAC name is 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione.

Molecular Properties

• Compound Name: 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione
• PubChem CID: 162790944
• Molecular Formula: C60H63N3O7-2
• Molecular Weight: 938.18 g/mol
• Exact Mass: 937.47
• IUPAC Name: 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione
• SMILES: O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc3c(c2)Cc2cc[nH]c2[N-]C(C#CCC(O)C32CCCC2)C2=Cc3[n-]ccc3C(CC3C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO
• InChI: InChI=1S/C60H63N3O7/c64-28-23-46-53(66)20-16-38-31-42(57(68)54(33-38)70-43-8-1-2-9-43)30-37-15-19-49-41(29-37)34-40-21-26-62-59(40)63-50(10-6-12-55(67)60(49)24-3-4-25-60)48-35-51-45(22-27-61-51)47(56(48)58(46)69)32-36-13-17-39-7-5-11-52(65)44(39)18-14-36/h5,7,11,14-15,18-19,21-22,26-27,29,31,33,35-36,43,46-47,50,55-56,62,64-65,67-68H,1-4,8-9,12-13,16-17,20,23-25,28,30,32,34H2/q-2
• InChIKey: ULDYXBGSUHRSNI-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 168.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.18
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione?

The IUPAC name of 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione (CID 162790944) is 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione.

What is the SMILES notation for 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione?

The canonical SMILES for 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione is O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2ccc3c(c2)Cc2cc[nH]c2[N-]C(C#CCC(O)C32CCCC2)C2=Cc3[n-]ccc3C(CC3C=Cc4c(O)cccc4CC3)C2C(=O)C1CCO.

What is the InChIKey of 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione?

The InChIKey is ULDYXBGSUHRSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63N3O7/c64-28-23-46-53(66)20-16-38-31-42(57(68)54(33-38)70-43-8-1-2-9-43)30-37-15-19-49-41(29-37)34-40-21-26-62-59(40)63-50(10-6-12-55(67)60(49)24-3-4-25-60)48-35-51-45(22-27-61-51)47(56(48)58(46)69)32-36-13-17-39-7-5-11-52(65)44(39)18-14-36/h5,7,11,14-15,18-19,21-22,26-27,29,31,33,35-36,43,46-47,50,55-56,62,64-65,67-68H,1-4,8-9,12-13,16-17,20,23-25,28,30,32,34H2/q-2.

What are the key properties of 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione?

18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione has a molecular weight of 938.18 g/mol, XLogP of 10.39, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)spiro[31-aza-5,33-diazanidaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione is sourced from PubChem (CID 162790944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).