(1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione

C27H32O10 — CID 163320364

About (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione

(1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione (PubChem CID 163320364) has the molecular formula C27H32O10 and a molecular weight of 516.54 g/mol. Its IUPAC name is (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione.

Molecular Properties

• Compound Name: (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione
• PubChem CID: 163320364
• Molecular Formula: C27H32O10
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione
• SMILES: C/C1=C\C(=O)COC23CC(O)C4(C)OC4C2OC2CC(OC(=O)/C=C/C=C/C(=O)OCC1)C3(C)C21CO1
• InChI: InChI=1S/C27H32O10/c1-15-8-9-32-20(30)6-4-5-7-21(31)35-18-11-19-27(14-34-27)25(18,3)26(33-13-16(28)10-15)12-17(29)24(2)22(37-24)23(26)36-19/h4-7,10,17-19,22-23,29H,8-9,11-14H2,1-3H3/b6-4+,7-5+,15-10+
• InChIKey: PMUFGXOYGHTNDG-FIZYSHMYSA-N
• XLogP: 1.10
• TPSA: 133.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione?

The IUPAC name of (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione (CID 163320364) is (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione.

What is the SMILES notation for (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione?

The canonical SMILES for (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione is C/C1=C\C(=O)COC23CC(O)C4(C)OC4C2OC2CC(OC(=O)/C=C/C=C/C(=O)OCC1)C3(C)C21CO1.

What is the InChIKey of (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione?

The InChIKey is PMUFGXOYGHTNDG-FIZYSHMYSA-N. The full InChI is InChI=1S/C27H32O10/c1-15-8-9-32-20(30)6-4-5-7-21(31)35-18-11-19-27(14-34-27)25(18,3)26(33-13-16(28)10-15)12-17(29)24(2)22(37-24)23(26)36-19/h4-7,10,17-19,22-23,29H,8-9,11-14H2,1-3H3/b6-4+,7-5+,15-10+.

What are the key properties of (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione?

(1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione has a molecular weight of 516.54 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S,6S,7S,13E,19E,21E,25R,27R)-7-hydroxy-6,14,26-trimethylspiro[2,5,10,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-13,19,21-triene-27,2'-oxirane]-12,18,23-trione is sourced from PubChem (CID 163320364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).