2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate

C37H58O11 — CID 10462208

About 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate

2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate (PubChem CID 10462208) has the molecular formula C37H58O11 and a molecular weight of 678.86 g/mol. Its IUPAC name is 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate.

Molecular Properties

• Compound Name: 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
• PubChem CID: 10462208
• Molecular Formula: C37H58O11
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.40
• IUPAC Name: 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
• SMILES: CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5C[C@H](O)[C@H]4[C@]1(C)[C@H]3O
• InChI: InChI=1S/C37H58O11/c1-17-13-21-28(32(5,6)46-18(2)38)48-37(47-21)26(17)33(7)11-12-36-16-35(36)10-9-23(45-29-25(42)24(41)20(40)15-44-29)31(3,4)22(35)14-19(39)27(36)34(33,8)30(37)43/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
• InChIKey: XOORYVDIMSTSGN-FNKKAEASSA-N
• XLogP: 2.66
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate?

The IUPAC name of 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate (CID 10462208) is 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate.

What is the SMILES notation for 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate?

The canonical SMILES for 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5C[C@H](O)[C@H]4[C@]1(C)[C@H]3O.

What is the InChIKey of 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate?

The InChIKey is XOORYVDIMSTSGN-FNKKAEASSA-N. The full InChI is InChI=1S/C37H58O11/c1-17-13-21-28(32(5,6)46-18(2)38)48-37(47-21)26(17)33(7)11-12-36-16-35(36)10-9-23(45-29-25(42)24(41)20(40)15-44-29)31(3,4)22(35)14-19(39)27(36)34(33,8)30(37)43/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1.

What are the key properties of 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate?

2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate has a molecular weight of 678.86 g/mol, XLogP of 2.66, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,3S,4R,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2,5-dihydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate is sourced from PubChem (CID 10462208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).