[(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate

C30H36O11 — CID 101366555

About [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate

[(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate (PubChem CID 101366555) has the molecular formula C30H36O11 and a molecular weight of 572.61 g/mol. Its IUPAC name is [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
• PubChem CID: 101366555
• Molecular Formula: C30H36O11
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.23
• IUPAC Name: [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
• SMILES: CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H](C(=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C
• InChI: InChI=1S/C30H36O11/c1-14(31)37-19-11-21(34)40-26(3,4)18-10-20(38-15(2)32)29(7)22(28(18,19)6)17(33)12-27(5)23(16-8-9-36-13-16)39-25(35)24-30(27,29)41-24/h8-9,13,18-20,22-24H,10-12H2,1-7H3/t18-,19-,20+,22+,23-,24+,27-,28+,29+,30+/m0/s1
• InChIKey: UIKZDCJQLIXCMH-XQAGXJMWSA-N
• XLogP: 3.23
• TPSA: 147.94 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate?

The IUPAC name of [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate (CID 101366555) is [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate.

What is the SMILES notation for [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate?

The canonical SMILES for [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate is CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H](C(=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C.

What is the InChIKey of [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate?

The InChIKey is UIKZDCJQLIXCMH-XQAGXJMWSA-N. The full InChI is InChI=1S/C30H36O11/c1-14(31)37-19-11-21(34)40-26(3,4)18-10-20(38-15(2)32)29(7)22(28(18,19)6)17(33)12-27(5)23(16-8-9-36-13-16)39-25(35)24-30(27,29)41-24/h8-9,13,18-20,22-24H,10-12H2,1-7H3/t18-,19-,20+,22+,23-,24+,27-,28+,29+,30+/m0/s1.

What are the key properties of [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate?

[(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate has a molecular weight of 572.61 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate is sourced from PubChem (CID 101366555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).