(1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C34H46O11 — CID 163082526

About (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

(1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 163082526) has the molecular formula C34H46O11 and a molecular weight of 630.73 g/mol. Its IUPAC name is (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-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: (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• PubChem CID: 163082526
• Molecular Formula: C34H46O11
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.30
• IUPAC Name: (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-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@]23[C@H]1C(=O)[C@@H](O)[C@]1(C)[C@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@H](CO)CCCCCO)OC(=O)[C@H]3O[C@]312
• InChI: InChI=1S/C34H46O11/c1-30(2)25-24(38)26(39)32(4)21(33(25)17-42-23(37)15-22(33)44-30)9-11-31(3)27(43-29(40)28-34(31,32)45-28)19-10-13-41-20(19)14-18(16-36)8-6-5-7-12-35/h10,13,18,21-22,25-28,35-36,39H,5-9,11-12,14-17H2,1-4H3/t18-,21-,22+,25+,26-,27+,28-,31+,32+,33-,34+/m1/s1
• InChIKey: FJOKDDFEZREMFA-HUOOKMBLSA-N
• XLogP: 2.81
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-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 (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 163082526) is (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-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 (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-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 (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-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@]23[C@H]1C(=O)[C@@H](O)[C@]1(C)[C@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@H](CO)CCCCCO)OC(=O)[C@H]3O[C@]312.

What is the InChIKey of (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The InChIKey is FJOKDDFEZREMFA-HUOOKMBLSA-N. The full InChI is InChI=1S/C34H46O11/c1-30(2)25-24(38)26(39)32(4)21(33(25)17-42-23(37)15-22(33)44-30)9-11-31(3)27(43-29(40)28-34(31,32)45-28)19-10-13-41-20(19)14-18(16-36)8-6-5-7-12-35/h10,13,18,21-22,25-28,35-36,39H,5-9,11-12,14-17H2,1-4H3/t18-,21-,22+,25+,26-,27+,28-,31+,32+,33-,34+/m1/s1.

What are the key properties of (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

(1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-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 630.73 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,7S,10R,12S,13S,14S,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-7-hydroxy-2-(hydroxymethyl)heptyl]furan-3-yl]-9,9,13,20-tetramethyl-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 163082526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).