[(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C34H52O10 — CID 162967206

About [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 162967206) has the molecular formula C34H52O10 and a molecular weight of 620.78 g/mol. Its IUPAC name is [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• PubChem CID: 162967206
• Molecular Formula: C34H52O10
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.36
• IUPAC Name: [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@@H]3[C@]2(C)CC(=O)[C@H]([C@H](C)CC(=O)CO)[C@@]12C
• InChI: InChI=1S/C34H52O10/c1-17(11-19(37)14-35)26-20(38)12-31(5)23-8-7-22-30(3,4)24(44-29-28(41)27(40)21(39)15-42-29)9-10-33(22)16-34(23,33)13-25(32(26,31)6)43-18(2)36/h17,21-29,35,39-41H,7-16H2,1-6H3/t17-,21+,22+,23-,24+,25-,26+,27+,28-,29+,31+,32-,33-,34+/m1/s1
• InChIKey: QRCFNQWQIWDUDU-ULQKXMNUSA-N
• XLogP: 2.56
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The IUPAC name of [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 162967206) is [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

What is the SMILES notation for [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The canonical SMILES for [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@@H]3[C@]2(C)CC(=O)[C@H]([C@H](C)CC(=O)CO)[C@@]12C.

What is the InChIKey of [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The InChIKey is QRCFNQWQIWDUDU-ULQKXMNUSA-N. The full InChI is InChI=1S/C34H52O10/c1-17(11-19(37)14-35)26-20(38)12-31(5)23-8-7-22-30(3,4)24(44-29-28(41)27(40)21(39)15-42-29)9-10-33(22)16-34(23,33)13-25(32(26,31)6)43-18(2)36/h17,21-29,35,39-41H,7-16H2,1-6H3/t17-,21+,22+,23-,24+,25-,26+,27+,28-,29+,31+,32-,33-,34+/m1/s1.

What are the key properties of [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

[(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 620.78 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,6S,8R,11R,12S,15R,16R,17R)-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 162967206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).