(1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione

C29H38O10 — CID 162875883

About (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione

(1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione (PubChem CID 162875883) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione.

Molecular Properties

• Compound Name: (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
• PubChem CID: 162875883
• Molecular Formula: C29H38O10
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
• SMILES: C/C1=C\C(=O)OC[C@@]23CCC(CO)=C[C@@H]2O[C@H]2C[C@H](OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OC[C@H]1O)[C@]3(C)[C@@]21CO1
• InChI: InChI=1S/C29H38O10/c1-17-10-26(34)36-15-28-9-8-19(13-30)11-23(28)38-24-12-22(27(28,3)29(24)16-37-29)39-25(33)7-5-4-6-21(18(2)31)35-14-20(17)32/h4-7,10-11,18,20-24,30-32H,8-9,12-16H2,1-3H3/b6-4+,7-5+,17-10+/t18-,20+,21+,22-,23-,24-,27-,28-,29+/m0/s1
• InChIKey: TZNJVIFEPSOQCV-PXSIGAGVSA-N
• XLogP: 1.29
• TPSA: 144.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione?

The IUPAC name of (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione (CID 162875883) is (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione.

What is the SMILES notation for (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione?

The canonical SMILES for (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione is C/C1=C\C(=O)OC[C@@]23CCC(CO)=C[C@@H]2O[C@H]2C[C@H](OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OC[C@H]1O)[C@]3(C)[C@@]21CO1.

What is the InChIKey of (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione?

The InChIKey is TZNJVIFEPSOQCV-PXSIGAGVSA-N. The full InChI is InChI=1S/C29H38O10/c1-17-10-26(34)36-15-28-9-8-19(13-30)11-23(28)38-24-12-22(27(28,3)29(24)16-37-29)39-25(33)7-5-4-6-21(18(2)31)35-14-20(17)32/h4-7,10-11,18,20-24,30-32H,8-9,12-16H2,1-3H3/b6-4+,7-5+,17-10+/t18-,20+,21+,22-,23-,24-,27-,28-,29+/m0/s1.

What are the key properties of (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione?

(1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione has a molecular weight of 546.61 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione is sourced from PubChem (CID 162875883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).