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

C32H48O6 — CID 163189355

About 2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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 163189355) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is 2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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: 163189355
• Molecular Formula: C32H48O6
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.35
• IUPAC Name: 2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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]1O[C@]23OC1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O
• InChI: InChI=1S/C32H48O6/c1-17-15-19-24(27(5,6)36-18(2)33)38-32(37-19)23(17)28(7)13-14-31-16-30(31)12-11-22(34)26(3,4)20(30)9-10-21(31)29(28,8)25(32)35/h10,17,19-20,22-25,34-35H,9,11-16H2,1-8H3/t17-,19?,20+,22+,23-,24+,25-,28-,29-,30-,31+,32-/m1/s1
• InChIKey: VWKXWHFAFDZMEM-OVLRMCIOSA-N
• XLogP: 5.15
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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 163189355) is 2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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]1O[C@]23OC1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O.

What is the InChIKey of 2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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 VWKXWHFAFDZMEM-OVLRMCIOSA-N. The full InChI is InChI=1S/C32H48O6/c1-17-15-19-24(27(5,6)36-18(2)33)38-32(37-19)23(17)28(7)13-14-31-16-30(31)12-11-22(34)26(3,4)20(30)9-10-21(31)29(28,8)25(32)35/h10,17,19-20,22-25,34-35H,9,11-16H2,1-8H3/t17-,19?,20+,22+,23-,24+,25-,28-,29-,30-,31+,32-/m1/s1.

What are the key properties of 2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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 528.73 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,22S)-2,9-dihydroxy-3,8,8,17,19-pentamethyl-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 163189355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).