(2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C39H54O10 — CID 162992991

About (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

(2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162992991) has the molecular formula C39H54O10 and a molecular weight of 682.85 g/mol. Its IUPAC name is (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

• Compound Name: (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• PubChem CID: 162992991
• Molecular Formula: C39H54O10
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.37
• IUPAC Name: (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• SMILES: CC1(C)O[C@H]2CC(=O)OC[C@]23C2CC[C@@]4(C)[C@H](c5ccoc5CCCCCCCCO)OC(=O)[C@H]5O[C@@]54[C@]2(C2CCCCC2)[C@H](O)C(=O)[C@H]13
• InChI: InChI=1S/C39H54O10/c1-35(2)30-29(42)31(43)38(23-13-9-8-10-14-23)26(37(30)22-46-28(41)21-27(37)48-35)16-18-36(3)32(47-34(44)33-39(36,38)49-33)24-17-20-45-25(24)15-11-6-4-5-7-12-19-40/h17,20,23,26-27,30-33,40,43H,4-16,18-19,21-22H2,1-3H3/t26?,27-,30+,31+,32-,33+,36-,37-,38-,39-/m0/s1
• InChIKey: PSDSHXWOXYQLNN-WHKQVGNVSA-N
• XLogP: 5.54
• TPSA: 145.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The IUPAC name of (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162992991) is (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

What is the SMILES notation for (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The canonical SMILES for (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC1(C)O[C@H]2CC(=O)OC[C@]23C2CC[C@@]4(C)[C@H](c5ccoc5CCCCCCCCO)OC(=O)[C@H]5O[C@@]54[C@]2(C2CCCCC2)[C@H](O)C(=O)[C@H]13.

What is the InChIKey of (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The InChIKey is PSDSHXWOXYQLNN-WHKQVGNVSA-N. The full InChI is InChI=1S/C39H54O10/c1-35(2)30-29(42)31(43)38(23-13-9-8-10-14-23)26(37(30)22-46-28(41)21-27(37)48-35)16-18-36(3)32(47-34(44)33-39(36,38)49-33)24-17-20-45-25(24)15-11-6-4-5-7-12-19-40/h17,20,23,26-27,30-33,40,43H,4-16,18-19,21-22H2,1-3H3/t26?,27-,30+,31+,32-,33+,36-,37-,38-,39-/m0/s1.

What are the key properties of (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

(2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 682.85 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 162992991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).