2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid

C62H58O17 — CID 87413901

IUPAC2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid
SMILESC=CC(=O)OCC(COC1C=CC(C2(C3=CCC(OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)C=C3)c3ccccc3C3C=CC=CC32)=CC1)OC(=O)c1cc(-c2ccc(C(C)=O)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C62H58O17/c1-4-55(64)76-34-43(78-60(72)50-15-7-6-14-48(50)57(66)67)32-74-41-24-20-39(21-25-41)62(53-16-10-8-12-46(53)47-13-9-11-17-54(47)62)40-22-26-42(27-23-40)75-33-44(35-77-56(65)5-2)79-61(73)52-31-38(19-29-49(52)58(68)69)37-18-28-45(36(3)63)51(30-37)59(70)71/h4-13,16-24,26,28-31,41-44,46,48,50,53H,1-2,14-15,25,27,32-35H2,3H3,(H,66,67)(H,68,69)(H,70,71)
InChIKeyBWBMYMXVFGCXQK-UHFFFAOYSA-N
MW1075.13 g/mol
LogP8.84
Rot. Bonds23

About 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid

2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid (PubChem CID 87413901) has the molecular formula C62H58O17 and a molecular weight of 1075.13 g/mol. Its IUPAC name is 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid.

Molecular Properties

Compound Name2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid
PubChem CID87413901
Molecular FormulaC62H58O17
Molecular Weight1075.13 g/mol
Exact Mass1074.37
IUPAC Name2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid
SMILESC=CC(=O)OCC(COC1C=CC(C2(C3=CCC(OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)C=C3)c3ccccc3C3C=CC=CC32)=CC1)OC(=O)c1cc(-c2ccc(C(C)=O)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C62H58O17/c1-4-55(64)76-34-43(78-60(72)50-15-7-6-14-48(50)57(66)67)32-74-41-24-20-39(21-25-41)62(53-16-10-8-12-46(53)47-13-9-11-17-54(47)62)40-22-26-42(27-23-40)75-33-44(35-77-56(65)5-2)79-61(73)52-31-38(19-29-49(52)58(68)69)37-18-28-45(36(3)63)51(30-37)59(70)71/h4-13,16-24,26,28-31,41-44,46,48,50,53H,1-2,14-15,25,27,32-35H2,3H3,(H,66,67)(H,68,69)(H,70,71)
InChIKeyBWBMYMXVFGCXQK-UHFFFAOYSA-N
XLogP8.84
TPSA252.63 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.13
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid?
The IUPAC name of 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid (CID 87413901) is 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid.
What is the SMILES notation for 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid?
The canonical SMILES for 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid is C=CC(=O)OCC(COC1C=CC(C2(C3=CCC(OCC(COC(=O)C=C)OC(=O)C4CC=CCC4C(=O)O)C=C3)c3ccccc3C3C=CC=CC32)=CC1)OC(=O)c1cc(-c2ccc(C(C)=O)c(C(=O)O)c2)ccc1C(=O)O.
What is the InChIKey of 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid?
The InChIKey is BWBMYMXVFGCXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58O17/c1-4-55(64)76-34-43(78-60(72)50-15-7-6-14-48(50)57(66)67)32-74-41-24-20-39(21-25-41)62(53-16-10-8-12-46(53)47-13-9-11-17-54(47)62)40-22-26-42(27-23-40)75-33-44(35-77-56(65)5-2)79-61(73)52-31-38(19-29-49(52)58(68)69)37-18-28-45(36(3)63)51(30-37)59(70)71/h4-13,16-24,26,28-31,41-44,46,48,50,53H,1-2,14-15,25,27,32-35H2,3H3,(H,66,67)(H,68,69)(H,70,71).
What are the key properties of 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid?
2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid has a molecular weight of 1075.13 g/mol, XLogP of 8.84, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[4-carboxy-3-[1-[4-[9-[4-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]cyclohexa-1,5-dien-1-yl]-4a,9a-dihydrofluoren-9-yl]cyclohexa-2,4-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylphenyl]benzoic acid is sourced from PubChem (CID 87413901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).