6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C63H58N4O11 — CID 166019314

IUPAC6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESNc1cc(-c2ccc(O)c(NCC(O)COc3ccc(C4(c5ccc(OCC(O)CNc6cc(-c7ccc(O)c(NC(=O)C8CC=CCC8C(=O)O)c7)ccc6O)cc5)c5ccccc5-c5ccccc54)cc3)c2)ccc1O
InChIInChI=1S/C63H58N4O11/c64-53-29-37(13-25-57(53)70)38-14-26-58(71)54(30-38)65-33-43(68)35-77-45-21-17-41(18-22-45)63(51-11-5-3-7-47(51)48-8-4-6-12-52(48)63)42-19-23-46(24-20-42)78-36-44(69)34-66-55-31-39(15-27-59(55)72)40-16-28-60(73)56(32-40)67-61(74)49-9-1-2-10-50(49)62(75)76/h1-8,11-32,43-44,49-50,65-66,68-73H,9-10,33-36,64H2,(H,67,74)(H,75,76)
InChIKeyWHYGVOSMCBBFIB-UHFFFAOYSA-N
MW1047.17 g/mol
LogP10.10
Rot. Bonds19

About 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166019314) has the molecular formula C63H58N4O11 and a molecular weight of 1047.17 g/mol. Its IUPAC name is 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID166019314
Molecular FormulaC63H58N4O11
Molecular Weight1047.17 g/mol
Exact Mass1046.41
IUPAC Name6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESNc1cc(-c2ccc(O)c(NCC(O)COc3ccc(C4(c5ccc(OCC(O)CNc6cc(-c7ccc(O)c(NC(=O)C8CC=CCC8C(=O)O)c7)ccc6O)cc5)c5ccccc5-c5ccccc54)cc3)c2)ccc1O
InChIInChI=1S/C63H58N4O11/c64-53-29-37(13-25-57(53)70)38-14-26-58(71)54(30-38)65-33-43(68)35-77-45-21-17-41(18-22-45)63(51-11-5-3-7-47(51)48-8-4-6-12-52(48)63)42-19-23-46(24-20-42)78-36-44(69)34-66-55-31-39(15-27-59(55)72)40-16-28-60(73)56(32-40)67-61(74)49-9-1-2-10-50(49)62(75)76/h1-8,11-32,43-44,49-50,65-66,68-73H,9-10,33-36,64H2,(H,67,74)(H,75,76)
InChIKeyWHYGVOSMCBBFIB-UHFFFAOYSA-N
XLogP10.10
TPSA256.32 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.17
LogP ≤ 510.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 166019314) is 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Nc1cc(-c2ccc(O)c(NCC(O)COc3ccc(C4(c5ccc(OCC(O)CNc6cc(-c7ccc(O)c(NC(=O)C8CC=CCC8C(=O)O)c7)ccc6O)cc5)c5ccccc5-c5ccccc54)cc3)c2)ccc1O.
What is the InChIKey of 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WHYGVOSMCBBFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58N4O11/c64-53-29-37(13-25-57(53)70)38-14-26-58(71)54(30-38)65-33-43(68)35-77-45-21-17-41(18-22-45)63(51-11-5-3-7-47(51)48-8-4-6-12-52(48)63)42-19-23-46(24-20-42)78-36-44(69)34-66-55-31-39(15-27-59(55)72)40-16-28-60(73)56(32-40)67-61(74)49-9-1-2-10-50(49)62(75)76/h1-8,11-32,43-44,49-50,65-66,68-73H,9-10,33-36,64H2,(H,67,74)(H,75,76).
What are the key properties of 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 1047.17 g/mol, XLogP of 10.10, 19 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[3-[[3-[4-[9-[4-[3-[5-(3-amino-4-hydroxyphenyl)-2-hydroxyanilino]-2-hydroxypropoxy]phenyl]fluoren-9-yl]phenoxy]-2-hydroxypropyl]amino]-4-hydroxyphenyl]-2-hydroxyphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166019314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).