[(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate

C32H42O10 — CID 42619352

About [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate

[(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate (PubChem CID 42619352) has the molecular formula C32H42O10 and a molecular weight of 586.68 g/mol. Its IUPAC name is [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate
• PubChem CID: 42619352
• Molecular Formula: C32H42O10
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.28
• IUPAC Name: [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@]23CCOC(=O)/C=C(/C)CCO[C@@H]([C@@H](C)O)/C=C\C=C/C(=O)O[C@@H]4C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]43C
• InChI: InChI=1S/C32H42O10/c1-19-10-12-37-23(21(3)33)8-6-7-9-28(35)42-25-16-27-32(18-39-32)30(25,5)31(11-13-38-29(36)14-19)17-24(40-22(4)34)20(2)15-26(31)41-27/h6-9,14-15,21,23-27,33H,10-13,16-18H2,1-5H3/b8-6-,9-7-,19-14-/t21-,23-,24+,25-,26-,27-,30-,31+,32+/m1/s1
• InChIKey: KVAVQOZUMQCJET-BIHVIISUSA-N
• XLogP: 3.27
• TPSA: 130.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
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,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate?

The IUPAC name of [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate (CID 42619352) is [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate.

What is the SMILES notation for [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate?

The canonical SMILES for [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate is CC(=O)O[C@H]1C[C@@]23CCOC(=O)/C=C(/C)CCO[C@@H]([C@@H](C)O)/C=C\C=C/C(=O)O[C@@H]4C[C@@H](O[C@@H]2C=C1C)[C@@]1(CO1)[C@]43C.

What is the InChIKey of [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate?

The InChIKey is KVAVQOZUMQCJET-BIHVIISUSA-N. The full InChI is InChI=1S/C32H42O10/c1-19-10-12-37-23(21(3)33)8-6-7-9-28(35)42-25-16-27-32(18-39-32)30(25,5)31(11-13-38-29(36)14-19)17-24(40-22(4)34)20(2)15-26(31)41-27/h6-9,14-15,21,23-27,33H,10-13,16-18H2,1-5H3/b8-6-,9-7-,19-14-/t21-,23-,24+,25-,26-,27-,30-,31+,32+/m1/s1.

What are the key properties of [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate?

[(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate has a molecular weight of 586.68 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate is sourced from PubChem (CID 42619352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).