3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid

C38H58O12 — CID 100985045

About 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid

3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid (PubChem CID 100985045) has the molecular formula C38H58O12 and a molecular weight of 706.87 g/mol. Its IUPAC name is 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid
• PubChem CID: 100985045
• Molecular Formula: C38H58O12
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.39
• IUPAC Name: 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid
• SMILES: C[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)CC(=O)O)CC[C@@]56C[C@@]46CC[C@]23C)O[C@@]2(O)[C@@H]1OC(C)(C)[C@H]2O
• InChI: InChI=1S/C38H58O12/c1-18-26-20(49-38(45)29(18)50-33(4,5)31(38)44)15-35(7)22-9-8-21-32(2,3)23(10-11-36(21)17-37(22,36)13-12-34(26,35)6)47-30-28(27(43)19(39)16-46-30)48-25(42)14-24(40)41/h18-23,26-31,39,43-45H,8-17H2,1-7H3,(H,40,41)/t18-,19+,20-,21-,22-,23-,26-,27-,28+,29+,30-,31+,34+,35-,36+,37-,38-/m0/s1
• InChIKey: AFYXHCBYFISKFY-PKLHHQRLSA-N
• XLogP: 3.15
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid (CID 100985045) is 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid is C[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)CC(=O)O)CC[C@@]56C[C@@]46CC[C@]23C)O[C@@]2(O)[C@@H]1OC(C)(C)[C@H]2O.

What is the InChIKey of 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid?

The InChIKey is AFYXHCBYFISKFY-PKLHHQRLSA-N. The full InChI is InChI=1S/C38H58O12/c1-18-26-20(49-38(45)29(18)50-33(4,5)31(38)44)15-35(7)22-9-8-21-32(2,3)23(10-11-36(21)17-37(22,36)13-12-34(26,35)6)47-30-28(27(43)19(39)16-46-30)48-25(42)14-24(40)41/h18-23,26-31,39,43-45H,8-17H2,1-7H3,(H,40,41)/t18-,19+,20-,21-,22-,23-,26-,27-,28+,29+,30-,31+,34+,35-,36+,37-,38-/m0/s1.

What are the key properties of 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid?

3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 706.87 g/mol, XLogP of 3.15, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 100985045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).