(1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C44H60N2O9 — CID 163154811

About (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

(1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 163154811) has the molecular formula C44H60N2O9 and a molecular weight of 760.97 g/mol. Its IUPAC name is (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

• Compound Name: (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• PubChem CID: 163154811
• Molecular Formula: C44H60N2O9
• Molecular Weight: 760.97 g/mol
• Exact Mass: 760.43
• IUPAC Name: (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• SMILES: CC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C2CCCCC2)[C@@H]3CC[C@@]2(C)[C@H](C3=CCOC3CCCCCCC3=NC=NC3)OC(=O)[C@H]3O[C@@]312
• InChI: InChI=1S/C44H60N2O9/c1-39(2)32-31(47)33(48)43(26-13-7-6-8-14-26)30(42(32)24-52-38(50)41(37(42)55-39)19-11-12-20-41)17-21-40(3)34(53-36(49)35-44(40,43)54-35)28-18-22-51-29(28)16-10-5-4-9-15-27-23-45-25-46-27/h18,25-26,29-30,32-35,37,48H,4-17,19-24H2,1-3H3/t29?,30-,32-,33-,34+,35-,37+,40+,42-,43+,44-/m1/s1
• InChIKey: ORLFDIDYIQXDHT-SKTKNOIESA-N
• XLogP: 6.02
• TPSA: 145.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.97
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The IUPAC name of (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 163154811) is (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

What is the SMILES notation for (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The canonical SMILES for (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C2CCCCC2)[C@@H]3CC[C@@]2(C)[C@H](C3=CCOC3CCCCCCC3=NC=NC3)OC(=O)[C@H]3O[C@@]312.

What is the InChIKey of (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The InChIKey is ORLFDIDYIQXDHT-SKTKNOIESA-N. The full InChI is InChI=1S/C44H60N2O9/c1-39(2)32-31(47)33(48)43(26-13-7-6-8-14-26)30(42(32)24-52-38(50)41(37(42)55-39)19-11-12-20-41)17-21-40(3)34(53-36(49)35-44(40,43)54-35)28-18-22-51-29(28)16-10-5-4-9-15-27-23-45-25-46-27/h18,25-26,29-30,32-35,37,48H,4-17,19-24H2,1-3H3/t29?,30-,32-,33-,34+,35-,37+,40+,42-,43+,44-/m1/s1.

What are the key properties of (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

(1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 760.97 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,7R,10S,12S,13S,14R,16S,19S,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-(4H-imidazol-5-yl)hexyl]-2,5-dihydrofuran-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 163154811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).