[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate

C31H46O8 — CID 95371635

About [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate (PubChem CID 95371635) has the molecular formula C31H46O8 and a molecular weight of 546.70 g/mol. Its IUPAC name is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
• PubChem CID: 95371635
• Molecular Formula: C31H46O8
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.32
• IUPAC Name: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@]2(O)C(=O)C[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@H]1OC(C)=O
• InChI: InChI=1S/C31H46O8/c1-16-7-10-31(36-15-16)17(2)27-23(39-31)12-22-20-11-26(34)30(35)14-25(38-19(4)33)24(37-18(3)32)13-29(30,6)21(20)8-9-28(22,27)5/h16-17,20-25,27,35H,7-15H2,1-6H3/t16-,17+,20-,21+,22+,23+,24-,25-,27+,28+,29-,30+,31-/m1/s1
• InChIKey: ZVBSUQVTBXBEMN-JIWHJZNKSA-N
• XLogP: 4.20
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate?

The IUPAC name of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate (CID 95371635) is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate.

What is the SMILES notation for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate?

The canonical SMILES for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate is CC(=O)O[C@@H]1C[C@]2(O)C(=O)C[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@H]1OC(C)=O.

What is the InChIKey of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate?

The InChIKey is ZVBSUQVTBXBEMN-JIWHJZNKSA-N. The full InChI is InChI=1S/C31H46O8/c1-16-7-10-31(36-15-16)17(2)27-23(39-31)12-22-20-11-26(34)30(35)14-25(38-19(4)33)24(37-18(3)32)13-29(30,6)21(20)8-9-28(22,27)5/h16-17,20-25,27,35H,7-15H2,1-6H3/t16-,17+,20-,21+,22+,23+,24-,25-,27+,28+,29-,30+,31-/m1/s1.

What are the key properties of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate?

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate has a molecular weight of 546.70 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate is sourced from PubChem (CID 95371635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).