32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione

C49H55N3O6 — CID 162901103

IUPAC32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
SMILESO=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)Cc2cc[nH]c2NCC2=Cc3[nH]ccc3C(CCCCc3cccc(O)c3)C2C(=O)C1CCO
InChIInChI=1S/C49H55N3O6/c53-22-19-42-44(55)16-15-34-26-36(47(56)45(28-34)58-39-12-2-3-13-39)25-33-10-5-9-32(23-33)24-35-17-20-51-49(35)52-30-37-29-43-40(18-21-50-43)41(46(37)48(42)57)14-4-1-7-31-8-6-11-38(54)27-31/h5-6,8-11,17-18,20-21,23,26-29,39,41-42,46,50-54,56H,1-4,7,12-16,19,22,24-25,30H2
InChIKeyCEVMRDPNPZTMKM-UHFFFAOYSA-N
MW781.99 g/mol
LogP8.96
Rot. Bonds9

About 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione

32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione (PubChem CID 162901103) has the molecular formula C49H55N3O6 and a molecular weight of 781.99 g/mol. Its IUPAC name is 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione.

Molecular Properties

Compound Name32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
PubChem CID162901103
Molecular FormulaC49H55N3O6
Molecular Weight781.99 g/mol
Exact Mass781.41
IUPAC Name32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
SMILESO=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)Cc2cc[nH]c2NCC2=Cc3[nH]ccc3C(CCCCc3cccc(O)c3)C2C(=O)C1CCO
InChIInChI=1S/C49H55N3O6/c53-22-19-42-44(55)16-15-34-26-36(47(56)45(28-34)58-39-12-2-3-13-39)25-33-10-5-9-32(23-33)24-35-17-20-51-49(35)52-30-37-29-43-40(18-21-50-43)41(46(37)48(42)57)14-4-1-7-31-8-6-11-38(54)27-31/h5-6,8-11,17-18,20-21,23,26-29,39,41-42,46,50-54,56H,1-4,7,12-16,19,22,24-25,30H2
InChIKeyCEVMRDPNPZTMKM-UHFFFAOYSA-N
XLogP8.96
TPSA147.67 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.99
LogP ≤ 58.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione with MolForge

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Related Compounds

(23R,24R,26S)-32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162793633
(23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162820263
(23R,24S)-32-cyclopentyloxy-33-hydroxy-23-[(2R)-2-hydroxy-4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162793629
32-cyclopentyloxy-23-[(4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl)methyl]-33-hydroxy-26-(2-hydroxyethyl)-6-(2-hydroxy-3-phenylpropyl)-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162797574
33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 163030884
(1R,9S,10R,12S,27S)-18-cyclopentyloxy-19-hydroxy-12-(2-hydroxyethyl)-9-[4-(3-hydroxyphenyl)butyl]-31-aza-5,33-diazanidaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
CID 162992159
(23S,24S)-32-cyclopentyloxy-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162799764
(1R,9S,10R,12S,27S)-18-cyclopentyloxy-9-[[(7S)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19-hydroxy-12-(2-hydroxyethyl)-5,31,33-triazaheptacyclo[25.6.2.116,20.122,26.02,10.04,8.028,32]heptatriaconta-2,4(8),6,16(37),17,19,22(36),23,25,28(32),29-undecaene-11,13-dione
CID 163073783
(1S,9S,10R,12S,37R)-18-cyclopentyloxy-9-[[(7R)-4,7-dihydroxy-8,9-dihydrobenzo[7]annulen-7-yl]methyl]-19,37-dihydroxy-12-(2-hydroxyethyl)spiro[5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione
CID 162804008
18-cyclopentyloxy-19,37-dihydroxy-9-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-12-(2-hydroxyethyl)-36-(methylaminomethyl)spiro[5,31,33-triazaheptacyclo[23.8.5.116,20.122,26.02,10.04,8.028,32]tetraconta-2,4(8),6,16(40),17,19,22(39),23,25,28(32),29-undecaen-34-yne-38,1'-cyclopentane]-11,13-dione
CID 162839639
32-cyclopentyloxy-33-hydroxy-23-[(4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl)methyl]-6,26-bis(2-hydroxyethyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162793634
(23S,24R,26S)-32-cyclopentyloxy-33-hydroxy-23-[[(7S)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-26-(2-hydroxyethyl)-6-(3-hydroxypropyl)-12-aza-14,19-diazanidahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3(35),4,6,9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162936869

Frequently Asked Questions

What is the IUPAC name of 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?
The IUPAC name of 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione (CID 162901103) is 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione.
What is the SMILES notation for 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?
The canonical SMILES for 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione is O=C1CCc2cc(c(O)c(OC3CCCC3)c2)Cc2cccc(c2)Cc2cc[nH]c2NCC2=Cc3[nH]ccc3C(CCCCc3cccc(O)c3)C2C(=O)C1CCO.
What is the InChIKey of 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?
The InChIKey is CEVMRDPNPZTMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N3O6/c53-22-19-42-44(55)16-15-34-26-36(47(56)45(28-34)58-39-12-2-3-13-39)25-33-10-5-9-32(23-33)24-35-17-20-51-49(35)52-30-37-29-43-40(18-21-50-43)41(46(37)48(42)57)14-4-1-7-31-8-6-11-38(54)27-31/h5-6,8-11,17-18,20-21,23,26-29,39,41-42,46,50-54,56H,1-4,7,12-16,19,22,24-25,30H2.
What are the key properties of 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione?
32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione has a molecular weight of 781.99 g/mol, XLogP of 8.96, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 32-cyclopentyloxy-33-hydroxy-26-(2-hydroxyethyl)-23-[4-(3-hydroxyphenyl)butyl]-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione is sourced from PubChem (CID 162901103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).