(1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione

C27H34O11 — CID 98367312

About (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione

(1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione (PubChem CID 98367312) has the molecular formula C27H34O11 and a molecular weight of 534.56 g/mol. Its IUPAC name is (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione.

Molecular Properties

• Compound Name: (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione
• PubChem CID: 98367312
• Molecular Formula: C27H34O11
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.21
• IUPAC Name: (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione
• SMILES: C[C@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@H]2C[C@@H]3O[C@@H]4[C@H]5O[C@@]5(C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1
• InChI: InChI=1S/C27H34O11/c1-14-8-9-33-18(29)6-4-5-7-19(30)36-16-10-17-27(13-35-27)25(16,3)26(12-34-23(32)20(14)31)11-15(28)24(2)21(38-24)22(26)37-17/h4-7,14-17,20-22,28,31H,8-13H2,1-3H3/b6-4+,7-5+/t14-,15+,16-,17-,20-,21+,22+,24-,25+,26+,27-/m0/s1
• InChIKey: JATSIAAIWIOXMZ-AEFOZCDTSA-N
• XLogP: 0.35
• TPSA: 153.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	0.35
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione?

The IUPAC name of (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione (CID 98367312) is (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione.

What is the SMILES notation for (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione?

The canonical SMILES for (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione is C[C@H]1CCOC(=O)/C=C/C=C/C(=O)O[C@H]2C[C@@H]3O[C@@H]4[C@H]5O[C@@]5(C)[C@H](O)C[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]31CO1.

What is the InChIKey of (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione?

The InChIKey is JATSIAAIWIOXMZ-AEFOZCDTSA-N. The full InChI is InChI=1S/C27H34O11/c1-14-8-9-33-18(29)6-4-5-7-19(30)36-16-10-17-27(13-35-27)25(16,3)26(12-34-23(32)20(14)31)11-15(28)24(2)21(38-24)22(26)37-17/h4-7,14-17,20-22,28,31H,8-13H2,1-3H3/b6-4+,7-5+/t14-,15+,16-,17-,20-,21+,22+,24-,25+,26+,27-/m0/s1.

What are the key properties of (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione?

(1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione has a molecular weight of 534.56 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4R,6R,7S,9S,13R,14R,19Z,21Z,25R,26R,27R)-7,13-dihydroxy-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,18,23-trione is sourced from PubChem (CID 98367312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).