(5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C36H58O9 — CID 143571805

About (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 143571805) has the molecular formula C36H58O9 and a molecular weight of 634.85 g/mol. Its IUPAC name is (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 143571805
• Molecular Formula: C36H58O9
• Molecular Weight: 634.85 g/mol
• Exact Mass: 634.41
• IUPAC Name: (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CC(=O)O[C@@H]1CC23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(O)(CO)CO
• InChI: InChI=1S/C36H58O9/c1-21(2)22(3)31(5)13-14-33(7)24-9-10-27-32(6)18-43-20-36(27,25(24)11-12-34(33,8)28(31)30(40)41)15-26(45-23(4)39)29(32)44-19-35(42,16-37)17-38/h11,21-22,24,26-29,37-38,42H,9-10,12-20H2,1-8H3,(H,40,41)/t22-,24+,26-,27+,28-,29+,31-,32-,33-,34+,36?/m1/s1
• InChIKey: OKYLWRSNRAHLHA-IRZDBILCSA-N
• XLogP: 4.61
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.85
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The IUPAC name of (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 143571805) is (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

What is the SMILES notation for (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The canonical SMILES for (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(=O)O[C@@H]1CC23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(O)(CO)CO.

What is the InChIKey of (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is OKYLWRSNRAHLHA-IRZDBILCSA-N. The full InChI is InChI=1S/C36H58O9/c1-21(2)22(3)31(5)13-14-33(7)24-9-10-27-32(6)18-43-20-36(27,25(24)11-12-34(33,8)28(31)30(40)41)15-26(45-23(4)39)29(32)44-19-35(42,16-37)17-38/h11,21-22,24,26-29,37-38,42H,9-10,12-20H2,1-8H3,(H,40,41)/t22-,24+,26-,27+,28-,29+,31-,32-,33-,34+,36?/m1/s1.

What are the key properties of (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

(5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 634.85 g/mol, XLogP of 4.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 143571805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).