2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate

C36H54O10 — CID 6324872

About 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate

2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate (PubChem CID 6324872) has the molecular formula C36H54O10 and a molecular weight of 646.82 g/mol. Its IUPAC name is 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate.

Molecular Properties

• Compound Name: 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate
• PubChem CID: 6324872
• Molecular Formula: C36H54O10
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.37
• IUPAC Name: 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate
• SMILES: CC(=O)OC(C)(C)[C@H]1OC23OC1CCC2[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)C5CC=C4C1(C)C3O
• InChI: InChI=1S/C36H54O10/c1-18(37)44-31(4,5)27-20-8-9-22-32(6)14-15-35-17-34(35)13-12-24(43-28-26(40)25(39)19(38)16-42-28)30(2,3)21(34)10-11-23(35)33(32,7)29(41)36(22,45-20)46-27/h11,19-22,24-29,38-41H,8-10,12-17H2,1-7H3/t19-,20?,21?,22?,24+,25+,26-,27+,28+,29?,32-,33?,34-,35+,36?/m1/s1
• InChIKey: UXFGCQAPZOJGMS-IHAHCOSYSA-N
• XLogP: 3.37
• TPSA: 144.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate?

The IUPAC name of 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate (CID 6324872) is 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate.

What is the SMILES notation for 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate?

The canonical SMILES for 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@H]1OC23OC1CCC2[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)C5CC=C4C1(C)C3O.

What is the InChIKey of 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate?

The InChIKey is UXFGCQAPZOJGMS-IHAHCOSYSA-N. The full InChI is InChI=1S/C36H54O10/c1-18(37)44-31(4,5)27-20-8-9-22-32(6)14-15-35-17-34(35)13-12-24(43-28-26(40)25(39)19(38)16-42-28)30(2,3)21(34)10-11-23(35)33(32,7)29(41)36(22,45-20)46-27/h11,19-22,24-29,38-41H,8-10,12-17H2,1-7H3/t19-,20?,21?,22?,24+,25+,26-,27+,28+,29?,32-,33?,34-,35+,36?/m1/s1.

What are the key properties of 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate?

2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate has a molecular weight of 646.82 g/mol, XLogP of 3.37, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-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]tetracos-4-en-22-yl]propan-2-yl acetate is sourced from PubChem (CID 6324872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).