[(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate

C31H42O11 — CID 162971242

About [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate

[(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate (PubChem CID 162971242) has the molecular formula C31H42O11 and a molecular weight of 590.67 g/mol. Its IUPAC name is [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate
• PubChem CID: 162971242
• Molecular Formula: C31H42O11
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.27
• IUPAC Name: [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate
• SMILES: CC(=O)O[C@]1(C)CC(=O)OC[C@@H]2CC(C)=C[C@H]3O[C@@H]4C[C@@H](OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)OC[C@@H]1O)[C@](C)([C@H]23)[C@@]41CO1
• InChI: InChI=1S/C31H42O11/c1-17-10-20-14-38-27(36)13-29(4,42-19(3)33)23(34)15-37-21(18(2)32)8-6-7-9-26(35)41-24-12-25-31(16-39-31)30(24,5)28(20)22(11-17)40-25/h6-9,11,18,20-25,28,32,34H,10,12-16H2,1-5H3/b8-6+,9-7-/t18-,20-,21-,22+,23-,24+,25+,28+,29+,30+,31+/m0/s1
• InChIKey: IGEIWSJAFZWQKA-MPKYWTHTSA-N
• XLogP: 1.93
• TPSA: 150.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate?

The IUPAC name of [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate (CID 162971242) is [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate.

What is the SMILES notation for [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate?

The canonical SMILES for [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate is CC(=O)O[C@]1(C)CC(=O)OC[C@@H]2CC(C)=C[C@H]3O[C@@H]4C[C@@H](OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)OC[C@@H]1O)[C@](C)([C@H]23)[C@@]41CO1.

What is the InChIKey of [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate?

The InChIKey is IGEIWSJAFZWQKA-MPKYWTHTSA-N. The full InChI is InChI=1S/C31H42O11/c1-17-10-20-14-38-27(36)13-29(4,42-19(3)33)23(34)15-37-21(18(2)32)8-6-7-9-26(35)41-24-12-25-31(16-39-31)30(24,5)28(20)22(11-17)40-25/h6-9,11,18,20-25,28,32,34H,10,12-16H2,1-5H3/b8-6+,9-7-/t18-,20-,21-,22+,23-,24+,25+,28+,29+,30+,31+/m0/s1.

What are the key properties of [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate?

[(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate has a molecular weight of 590.67 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate is sourced from PubChem (CID 162971242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).