[(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate

C39H56O11 — CID 71533303

About [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate

[(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate (PubChem CID 71533303) has the molecular formula C39H56O11 and a molecular weight of 700.87 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate
• PubChem CID: 71533303
• Molecular Formula: C39H56O11
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.38
• IUPAC Name: [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2C=C[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)C5=CCC4C2(C)C)OC[C@@H]1O
• InChI: InChI=1S/C39H56O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-27(43)28(46-20(2)40)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h11-13,19,22-24,26-32,42-44H,10,14-18H2,1-9H3/t19-,22+,23-,24?,26+,27-,28+,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1
• InChIKey: OYJAUQILXMSEFD-VAORNFGISA-N
• XLogP: 3.96
• TPSA: 150.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate?

The IUPAC name of [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate (CID 71533303) is [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate?

The canonical SMILES for [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2C=C[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)C5=CCC4C2(C)C)OC[C@@H]1O.

What is the InChIKey of [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate?

The InChIKey is OYJAUQILXMSEFD-VAORNFGISA-N. The full InChI is InChI=1S/C39H56O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-27(43)28(46-20(2)40)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h11-13,19,22-24,26-32,42-44H,10,14-18H2,1-9H3/t19-,22+,23-,24?,26+,27-,28+,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1.

What are the key properties of [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate?

[(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate has a molecular weight of 700.87 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-2-[[(1S,2R,3R,9S,12S,14R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosa-4,10-dien-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate is sourced from PubChem (CID 71533303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).