(1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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

C60H65N3O8 — CID 162804008

About (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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

(1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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 162804008) has the molecular formula C60H65N3O8 and a molecular weight of 956.19 g/mol. Its IUPAC name is (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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: (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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: 162804008
• Molecular Formula: C60H65N3O8
• Molecular Weight: 956.19 g/mol
• Exact Mass: 955.48
• IUPAC Name: (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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]c2N[C@H](C#CC[C@@H](O)C32CCCC2)C2=Cc3[nH]ccc3[C@@H](C[C@@]3(O)C=Cc4c(O)cccc4CC3)[C@H]2C(=O)[C@H]1CCO
• InChI: InChI=1S/C60H65N3O8/c64-28-21-45-52(66)16-14-37-31-41(56(68)53(32-37)71-42-8-1-2-9-42)30-36-13-15-48-40(29-36)33-39-19-26-62-58(39)63-49(10-6-12-54(67)60(48)22-3-4-23-60)46-34-50-44(20-27-61-50)47(55(46)57(45)69)35-59(70)24-17-38-7-5-11-51(65)43(38)18-25-59/h5,7,11,13,15,18-20,25-27,29,31-32,34,42,45,47,49,54-55,61-65,67-68,70H,1-4,8-9,12,14,16-17,21-24,28,30,33,35H2/t45-,47+,49+,54+,55-,59-/m0/s1
• InChIKey: ZNZPHMCZBUMXEY-PWVWCBRISA-N
• XLogP: 9.28
• TPSA: 188.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.19
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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 (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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 (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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 162804008) is (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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 (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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 (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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]c2N[C@H](C#CC[C@@H](O)C32CCCC2)C2=Cc3[nH]ccc3[C@@H](C[C@@]3(O)C=Cc4c(O)cccc4CC3)[C@H]2C(=O)[C@H]1CCO.

What is the InChIKey of (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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 ZNZPHMCZBUMXEY-PWVWCBRISA-N. The full InChI is InChI=1S/C60H65N3O8/c64-28-21-45-52(66)16-14-37-31-41(56(68)53(32-37)71-42-8-1-2-9-42)30-36-13-15-48-40(29-36)33-39-19-26-62-58(39)63-49(10-6-12-54(67)60(48)22-3-4-23-60)46-34-50-44(20-27-61-50)47(55(46)57(45)69)35-59(70)24-17-38-7-5-11-51(65)43(38)18-25-59/h5,7,11,13,15,18-20,25-27,29,31-32,34,42,45,47,49,54-55,61-65,67-68,70H,1-4,8-9,12,14,16-17,21-24,28,30,33,35H2/t45-,47+,49+,54+,55-,59-/m0/s1.

What are the key properties of (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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?

(1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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 956.19 g/mol, XLogP of 9.28, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[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 162804008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).