[3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

C76H79N3O33 — CID 172642564

About [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 172642564) has the molecular formula C76H79N3O33 and a molecular weight of 1562.46 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• PubChem CID: 172642564
• Molecular Formula: C76H79N3O33
• Molecular Weight: 1562.46 g/mol
• Exact Mass: 1561.46
• IUPAC Name: [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• SMILES: C=CCOC1OC(COC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2N2C(=O)c3ccccc3C2=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2N2C(=O)c3ccccc3C2=O)C(OCc2ccccc2)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C76H79N3O33/c1-11-29-95-76-66(112-75-57(79-71(93)49-27-19-20-28-50(49)72(79)94)64(106-43(10)88)60(103-40(7)85)53(109-75)33-98-37(4)82)65(99-30-44-21-13-12-14-22-44)61(111-74-56(78-69(91)47-25-17-18-26-48(47)70(78)92)63(105-42(9)87)59(102-39(6)84)52(108-74)32-97-36(3)81)54(110-76)34-100-73-55(77-67(89)45-23-15-16-24-46(45)68(77)90)62(104-41(8)86)58(101-38(5)83)51(107-73)31-96-35(2)80/h11-28,51-66,73-76H,1,29-34H2,2-10H3
• InChIKey: VLSBCMMSVFKLNY-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 431.91 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1562.46
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 172642564) is [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is C=CCOC1OC(COC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2N2C(=O)c3ccccc3C2=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2N2C(=O)c3ccccc3C2=O)C(OCc2ccccc2)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The InChIKey is VLSBCMMSVFKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H79N3O33/c1-11-29-95-76-66(112-75-57(79-71(93)49-27-19-20-28-50(49)72(79)94)64(106-43(10)88)60(103-40(7)85)53(109-75)33-98-37(4)82)65(99-30-44-21-13-12-14-22-44)61(111-74-56(78-69(91)47-25-17-18-26-48(47)70(78)92)63(105-42(9)87)59(102-39(6)84)52(108-74)32-97-36(3)81)54(110-76)34-100-73-55(77-67(89)45-23-15-16-24-46(45)68(77)90)62(104-41(8)86)58(101-38(5)83)51(107-73)31-96-35(2)80/h11-28,51-66,73-76H,1,29-34H2,2-10H3.

What are the key properties of [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

[3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 1562.46 g/mol, XLogP of 2.73, 28 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-6-[[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy]-4-phenylmethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 172642564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).