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

C44H62N2O17 — CID 91265269

IUPAC3-[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
SMILESC=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(CO)c(OC)cc4[C@@H]2C3=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)O1
InChIInChI=1S/C44H62N2O17/c1-30(2)36-26-34-35(62-36)5-4-32-43(42-33-25-37(51-3)31(27-47)24-38(33)60-28-39(42)63-44(32)34)46-61-29-40(48)45-7-9-53-11-13-55-15-17-57-19-21-59-23-22-58-20-18-56-16-14-54-12-10-52-8-6-41(49)50/h4-5,24-25,36,39,42,47H,1,6-23,26-29H2,2-3H3,(H,45,48)(H,49,50)/t36-,39-,42+/m1/s1
InChIKeyBRUXVBHRJHRDCZ-CFGHKTAWSA-N
MW890.98 g/mol
LogP2.45
Rot. Bonds33

About 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

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 (PubChem CID 91265269) has the molecular formula C44H62N2O17 and a molecular weight of 890.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID91265269
Molecular FormulaC44H62N2O17
Molecular Weight890.98 g/mol
Exact Mass890.40
IUPAC Name3-[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
SMILESC=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(CO)c(OC)cc4[C@@H]2C3=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)O1
InChIInChI=1S/C44H62N2O17/c1-30(2)36-26-34-35(62-36)5-4-32-43(42-33-25-37(51-3)31(27-47)24-38(33)60-28-39(42)63-44(32)34)46-61-29-40(48)45-7-9-53-11-13-55-15-17-57-19-21-59-23-22-58-20-18-56-16-14-54-12-10-52-8-6-41(49)50/h4-5,24-25,36,39,42,47H,1,6-23,26-29H2,2-3H3,(H,45,48)(H,49,50)/t36-,39-,42+/m1/s1
InChIKeyBRUXVBHRJHRDCZ-CFGHKTAWSA-N
XLogP2.45
TPSA218.98 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.98
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[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 with MolForge

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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
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
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
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
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
[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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(CO)c(OC)cc4[C@@H]2C3=NOCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)O1.
What is the InChIKey of 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?
The InChIKey is BRUXVBHRJHRDCZ-CFGHKTAWSA-N. The full InChI is InChI=1S/C44H62N2O17/c1-30(2)36-26-34-35(62-36)5-4-32-43(42-33-25-37(51-3)31(27-47)24-38(33)60-28-39(42)63-44(32)34)46-61-29-40(48)45-7-9-53-11-13-55-15-17-57-19-21-59-23-22-58-20-18-56-16-14-54-12-10-52-8-6-41(49)50/h4-5,24-25,36,39,42,47H,1,6-23,26-29H2,2-3H3,(H,45,48)(H,49,50)/t36-,39-,42+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 890.98 g/mol, XLogP of 2.45, 33 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91265269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).