3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide

C45H65N3O16 — CID 59584508

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide
SMILESC=C(C)[C@H]1Cc2c(ccc(C3=NOC4COc5cc(CO)c(OC)cc5C34)c2OCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NN)O1
InChIInChI=1S/C45H65N3O16/c1-31(2)38-27-36-37(63-38)7-6-34(44-43-35-26-39(52-3)32(28-49)25-40(35)61-30-41(43)64-48-44)45(36)62-29-33(50)5-4-9-53-11-13-55-15-17-57-19-21-59-23-24-60-22-20-58-18-16-56-14-12-54-10-8-42(51)47-46/h6-7,25-26,38,41,43,49H,1,4-5,8-24,27-30,46H2,2-3H3,(H,47,51)/t38-,41?,43?/m1/s1
InChIKeyDSWBENOYADHXGG-JHOAXLLMSA-N
MW904.02 g/mol
LogP2.59
Rot. Bonds35

About 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide

3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide (PubChem CID 59584508) has the molecular formula C45H65N3O16 and a molecular weight of 904.02 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide
PubChem CID59584508
Molecular FormulaC45H65N3O16
Molecular Weight904.02 g/mol
Exact Mass903.44
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide
SMILESC=C(C)[C@H]1Cc2c(ccc(C3=NOC4COc5cc(CO)c(OC)cc5C34)c2OCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NN)O1
InChIInChI=1S/C45H65N3O16/c1-31(2)38-27-36-37(63-38)7-6-34(44-43-35-26-39(52-3)32(28-49)25-40(35)61-30-41(43)64-48-44)45(36)62-29-33(50)5-4-9-53-11-13-55-15-17-57-19-21-59-23-24-60-22-20-58-18-16-56-14-12-54-10-8-42(51)47-46/h6-7,25-26,38,41,43,49H,1,4-5,8-24,27-30,46H2,2-3H3,(H,47,51)/t38-,41?,43?/m1/s1
InChIKeyDSWBENOYADHXGG-JHOAXLLMSA-N
XLogP2.59
TPSA224.77 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.02
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,6R,13R)-17-(hydroxymethyl)-16-methoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-ylidene]amino]oxyacetamide
CID 90689570
3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(1S,6R,13R)-17-(hydroxymethyl)-16-methoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91265269
tert-butyl N-aminocarbamate;2-[(Z)-[(1S,6R,13R)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ylidene]amino]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(Z)-[(1S,6R,13R)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methane
CID 172987562
acetic acid;bis((1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)
CID 139066538
[5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate
CID 571060
2-[(1S,6S,13S)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enyl acetate
CID 42554652
(1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one
CID 70935880
CID 57401744
CID 57401744
6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one
CID 163059146
(1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
CID 70935875
(6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
CID 123385306
16,17-dimethoxy-12-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 143678971

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide (CID 59584508) is 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide is C=C(C)[C@H]1Cc2c(ccc(C3=NOC4COc5cc(CO)c(OC)cc5C34)c2OCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NN)O1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide?
The InChIKey is DSWBENOYADHXGG-JHOAXLLMSA-N. The full InChI is InChI=1S/C45H65N3O16/c1-31(2)38-27-36-37(63-38)7-6-34(44-43-35-26-39(52-3)32(28-49)25-40(35)61-30-41(43)64-48-44)45(36)62-29-33(50)5-4-9-53-11-13-55-15-17-57-19-21-59-23-24-60-22-20-58-18-16-56-14-12-54-10-8-42(51)47-46/h6-7,25-26,38,41,43,49H,1,4-5,8-24,27-30,46H2,2-3H3,(H,47,51)/t38-,41?,43?/m1/s1.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide?
3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide has a molecular weight of 904.02 g/mol, XLogP of 2.59, 35 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[5-[[(2R)-5-[7-(hydroxymethyl)-8-methoxy-4,9b-dihydro-3aH-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanehydrazide is sourced from PubChem (CID 59584508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).