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

C44H64N4O16 — CID 90689570

IUPACN-[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
SMILESC=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(CO)c(OC)cc4[C@@H]2C3=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NN)O1
InChIInChI=1S/C44H64N4O16/c1-30(2)36-26-34-35(63-36)5-4-32-43(42-33-25-37(52-3)31(27-49)24-38(33)61-28-39(42)64-44(32)34)48-62-29-41(51)46-7-9-54-11-13-56-15-17-58-19-21-60-23-22-59-20-18-57-16-14-55-12-10-53-8-6-40(50)47-45/h4-5,24-25,36,39,42,49H,1,6-23,26-29,45H2,2-3H3,(H,46,51)(H,47,50)/t36-,39-,42+/m1/s1
InChIKeyFRVHGRSWVDZJRN-CFGHKTAWSA-N
MW905.01 g/mol
LogP1.35
Rot. Bonds33

About 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

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 (PubChem CID 90689570) has the molecular formula C44H64N4O16 and a molecular weight of 905.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID90689570
Molecular FormulaC44H64N4O16
Molecular Weight905.01 g/mol
Exact Mass904.43
IUPAC NameN-[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
SMILESC=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(CO)c(OC)cc4[C@@H]2C3=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NN)O1
InChIInChI=1S/C44H64N4O16/c1-30(2)36-26-34-35(63-36)5-4-32-43(42-33-25-37(52-3)31(27-49)24-38(33)61-28-39(42)64-44(32)34)48-62-29-41(51)46-7-9-54-11-13-56-15-17-58-19-21-60-23-22-59-20-18-57-16-14-55-12-10-53-8-6-40(50)47-45/h4-5,24-25,36,39,42,49H,1,6-23,26-29,45H2,2-3H3,(H,46,51)(H,47,50)/t36-,39-,42+/m1/s1
InChIKeyFRVHGRSWVDZJRN-CFGHKTAWSA-N
XLogP1.35
TPSA236.80 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.01
LogP ≤ 51.35
H-Bond Donors ≤ 54
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(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
(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-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 71232427
(1R,6S,13R)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-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 154701554
16,17-dimethoxy-6-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyprop-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 4586437
(1R,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-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 162947338
cis-[(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;cis-[(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;(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 87676027

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(CO)c(OC)cc4[C@@H]2C3=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NN)O1.
What is the InChIKey of 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?
The InChIKey is FRVHGRSWVDZJRN-CFGHKTAWSA-N. The full InChI is InChI=1S/C44H64N4O16/c1-30(2)36-26-34-35(63-36)5-4-32-43(42-33-25-37(52-3)31(27-49)24-38(33)61-28-39(42)64-44(32)34)48-62-29-41(51)46-7-9-54-11-13-56-15-17-58-19-21-60-23-22-59-20-18-57-16-14-55-12-10-53-8-6-40(50)47-45/h4-5,24-25,36,39,42,49H,1,6-23,26-29,45H2,2-3H3,(H,46,51)(H,47,50)/t36-,39-,42+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 905.01 g/mol, XLogP of 1.35, 33 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90689570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).