(1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione

C29H36O10 — CID 162908932

About (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione

(1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione (PubChem CID 162908932) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione.

Molecular Properties

• Compound Name: (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione
• PubChem CID: 162908932
• Molecular Formula: C29H36O10
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.23
• IUPAC Name: (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione
• SMILES: CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OC[C@@H](O)/C(C)=C/C(=O)OC[C@]2(CC1=O)[C@]4(C)[C@]31CO1
• InChI: InChI=1S/C29H36O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-10,18,20-24,30,32H,11-15H2,1-4H3/b7-5+,8-6+,17-10+/t18-,20+,21+,22-,23-,24+,27+,28-,29-/m0/s1
• InChIKey: ZNCDQMHTUVOBJI-BQLFHDSWSA-N
• XLogP: 1.49
• TPSA: 141.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
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 (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione?

The IUPAC name of (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione (CID 162908932) is (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione.

What is the SMILES notation for (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione?

The canonical SMILES for (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione is CC1=C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)/C=C/C=C/[C@H]([C@H](C)O)OC[C@@H](O)/C(C)=C/C(=O)OC[C@]2(CC1=O)[C@]4(C)[C@]31CO1.

What is the InChIKey of (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione?

The InChIKey is ZNCDQMHTUVOBJI-BQLFHDSWSA-N. The full InChI is InChI=1S/C29H36O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-10,18,20-24,30,32H,11-15H2,1-4H3/b7-5+,8-6+,17-10+/t18-,20+,21+,22-,23-,24+,27+,28-,29-/m0/s1.

What are the key properties of (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione?

(1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione has a molecular weight of 544.60 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione is sourced from PubChem (CID 162908932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).