2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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

C37H58O10 — CID 162903019

About 2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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 162903019) has the molecular formula C37H58O10 and a molecular weight of 662.86 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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: 162903019
• Molecular Formula: C37H58O10
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.40
• IUPAC Name: 2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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]5CC[C@@H]4[C@@]1(C)[C@@H]3O
• InChI: InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22-,23-,24-,25+,26-,27+,28+,29+,30+,33-,34+,35+,36-,37+/m1/s1
• InChIKey: NNFJPOSVDKIWPO-GAVFQLENSA-N
• XLogP: 3.69
• TPSA: 144.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	3.69
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 2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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 162903019) is 2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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]5CC[C@@H]4[C@@]1(C)[C@@H]3O.

What is the InChIKey of 2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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 NNFJPOSVDKIWPO-GAVFQLENSA-N. The full InChI is InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,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,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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 662.86 g/mol, XLogP of 3.69, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-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 162903019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).