(2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C39H52O9 — CID 162937721

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

(2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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 162937721) has the molecular formula C39H52O9 and a molecular weight of 664.84 g/mol. Its IUPAC name is (2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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: (2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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: 162937721
• Molecular Formula: C39H52O9
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.36
• IUPAC Name: (2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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: CCCCCc1occc1[C@H]1OC(=O)[C@H]2O[C@@]23[C@@]2(C4CCCC4)C(CC[C@]13C)[C@@]13COC(=O)C4(CCCC4)[C@@H]1OC(C)(C)[C@H]3C(=O)[C@H]2O
• InChI: InChI=1S/C39H52O9/c1-5-6-7-14-24-23(16-20-44-24)29-35(4)19-15-25-37-21-45-33(43)36(17-10-11-18-36)32(37)48-34(2,3)27(37)26(40)28(41)38(25,22-12-8-9-13-22)39(35)30(47-39)31(42)46-29/h16,20,22,25,27-30,32,41H,5-15,17-19,21H2,1-4H3/t25?,27-,28-,29-,30-,32+,35-,37-,38+,39+/m1/s1
• InChIKey: TYGOLPXFSHQFTH-ZUJJYERQSA-N
• XLogP: 6.18
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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 (2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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 162937721) is (2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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 (2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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 (2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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 CCCCCc1occc1[C@H]1OC(=O)[C@H]2O[C@@]23[C@@]2(C4CCCC4)C(CC[C@]13C)[C@@]13COC(=O)C4(CCCC4)[C@@H]1OC(C)(C)[C@H]3C(=O)[C@H]2O.

What is the InChIKey of (2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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 TYGOLPXFSHQFTH-ZUJJYERQSA-N. The full InChI is InChI=1S/C39H52O9/c1-5-6-7-14-24-23(16-20-44-24)29-35(4)19-15-25-37-21-45-33(43)36(17-10-11-18-36)32(37)48-34(2,3)27(37)26(40)28(41)38(25,22-12-8-9-13-22)39(35)30(47-39)31(42)46-29/h16,20,22,25,27-30,32,41H,5-15,17-19,21H2,1-4H3/t25?,27-,28-,29-,30-,32+,35-,37-,38+,39+/m1/s1.

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

(2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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 664.84 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R,10S,12S,13S,14S,16S,19S,20R)-13-cyclopentyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)spiro[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 162937721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).