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

C34H44O9 — CID 163094771

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

(1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 163094771) has the molecular formula C34H44O9 and a molecular weight of 596.72 g/mol. Its IUPAC name is (1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

• Compound Name: (1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• PubChem CID: 163094771
• Molecular Formula: C34H44O9
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.30
• IUPAC Name: (1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• SMILES: C[C@@H](CC[C@@]1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]2CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]54[C@@]2(C)[C@H](O)C(=O)[C@H]31)C1CCCC1
• InChI: InChI=1S/C34H44O9/c1-18(19-7-5-6-8-19)9-13-31(3)25-24(36)26(37)32(4)21(33(25)17-40-23(35)15-22(33)42-31)10-12-30(2)27(20-11-14-39-16-20)41-29(38)28-34(30,32)43-28/h11,14,16,18-19,21-22,25-28,37H,5-10,12-13,15,17H2,1-4H3/t18-,21-,22-,25-,26+,27-,28+,30+,31+,32+,33+,34-/m0/s1
• InChIKey: DDICKQFNIGXDCE-DWBUEOCQSA-N
• XLogP: 4.69
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The IUPAC name of (1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 163094771) is (1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

What is the SMILES notation for (1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The canonical SMILES for (1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is C[C@@H](CC[C@@]1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]2CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]54[C@@]2(C)[C@H](O)C(=O)[C@H]31)C1CCCC1.

What is the InChIKey of (1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The InChIKey is DDICKQFNIGXDCE-DWBUEOCQSA-N. The full InChI is InChI=1S/C34H44O9/c1-18(19-7-5-6-8-19)9-13-31(3)25-24(36)26(37)32(4)21(33(25)17-40-23(35)15-22(33)42-31)10-12-30(2)27(20-11-14-39-16-20)41-29(38)28-34(30,32)43-28/h11,14,16,18-19,21-22,25-28,37H,5-10,12-13,15,17H2,1-4H3/t18-,21-,22-,25-,26+,27-,28+,30+,31+,32+,33+,34-/m0/s1.

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

(1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 596.72 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 163094771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).