[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C37H58O10 — CID 10349436

About [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 10349436) has the molecular formula C37H58O10 and a molecular weight of 662.86 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 10349436
• Molecular Formula: C37H58O10
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.40
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5C(C)CCC=O)[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C37H58O10/c1-20(9-8-16-38)23-10-15-37-19-36(23,37)14-11-25-34(6)13-12-27(45-22(3)40)33(4,5)26(34)17-28(35(25,37)7)47-32-31(43)30(42)29(41)24(46-32)18-44-21(2)39/h16,20,23-32,41-43H,8-15,17-19H2,1-7H3/t20?,23-,24+,25+,26-,27+,28+,29+,30-,31+,32-,34+,35-,36+,37+/m0/s1
• InChIKey: QNTSEZPCHBYOTM-QIJLFRCASA-N
• XLogP: 4.34
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 10349436) is [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5C(C)CCC=O)[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is QNTSEZPCHBYOTM-QIJLFRCASA-N. The full InChI is InChI=1S/C37H58O10/c1-20(9-8-16-38)23-10-15-37-19-36(23,37)14-11-25-34(6)13-12-27(45-22(3)40)33(4,5)26(34)17-28(35(25,37)7)47-32-31(43)30(42)29(41)24(46-32)18-44-21(2)39/h16,20,23-32,41-43H,8-15,17-19H2,1-7H3/t20?,23-,24+,25+,26-,27+,28+,29+,30-,31+,32-,34+,35-,36+,37+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 662.86 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-(5-oxopentan-2-yl)-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10349436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).