[(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate

C31H38O10 — CID 18293425

About [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate

[(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate (PubChem CID 18293425) has the molecular formula C31H38O10 and a molecular weight of 570.64 g/mol. Its IUPAC name is [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate
• PubChem CID: 18293425
• Molecular Formula: C31H38O10
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.25
• IUPAC Name: [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@]23COC(=O)/C=C(/C)CC4OC(/C=C\C=C/C(=O)O[C@@H]5C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]53C)[C@@H](C)O4
• InChI: InChI=1S/C31H38O10/c1-17-10-27(34)35-15-30-14-22(38-20(4)32)18(2)12-24(30)40-25-13-23(29(30,5)31(25)16-36-31)41-26(33)9-7-6-8-21-19(3)37-28(11-17)39-21/h6-10,12,19,21-25,28H,11,13-16H2,1-5H3/b8-6-,9-7-,17-10-/t19-,21?,22+,23-,24-,25-,28?,29-,30-,31+/m1/s1
• InChIKey: VSOQGZVTMDLALA-KNPPDVANSA-N
• XLogP: 3.25
• TPSA: 119.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate?

The IUPAC name of [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate (CID 18293425) is [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate.

What is the SMILES notation for [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate?

The canonical SMILES for [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate is CC(=O)O[C@H]1C[C@@]23COC(=O)/C=C(/C)CC4OC(/C=C\C=C/C(=O)O[C@@H]5C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]53C)[C@@H](C)O4.

What is the InChIKey of [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate?

The InChIKey is VSOQGZVTMDLALA-KNPPDVANSA-N. The full InChI is InChI=1S/C31H38O10/c1-17-10-27(34)35-15-30-14-22(38-20(4)32)18(2)12-24(30)40-25-13-23(29(30,5)31(25)16-36-31)41-26(33)9-7-6-8-21-19(3)37-28(11-17)39-21/h6-10,12,19,21-25,28H,11,13-16H2,1-5H3/b8-6-,9-7-,17-10-/t19-,21?,22+,23-,24-,25-,28?,29-,30-,31+/m1/s1.

What are the key properties of [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate?

[(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate has a molecular weight of 570.64 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,6S,8R,12Z,17R,19Z,21Z,25R,26S,27S)-5,13,17,26-tetramethyl-11,23-dioxospiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-6-yl] acetate is sourced from PubChem (CID 18293425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).