N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide

C74H108N6O11 — CID 172982090

IUPACN-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide
SMILESCC(=O)NCCOCCOCCNC(=O)CO/N=C1\CCC2C3CCc4cc(O)c(C56CC7CC(CC(C7)C5)C6)cc4C3CC[C@]12C.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\OCC(=O)NCCOCCOCCN
InChIInChI=1S/C38H55N3O6.C36H53N3O5/c1-24(42)39-9-11-45-13-14-46-12-10-40-36(44)23-47-41-35-6-5-32-30-4-3-28-18-34(43)33(19-31(28)29(30)7-8-37(32,35)2)38-20-25-15-26(21-38)17-27(16-25)22-38;1-35-7-6-27-28(30(35)4-5-33(35)39-44-22-34(41)38-9-11-43-13-12-42-10-8-37)3-2-26-17-32(40)31(18-29(26)27)36-19-23-14-24(20-36)16-25(15-23)21-36/h18-19,25-27,29-30,32,43H,3-17,20-23H2,1-2H3,(H,39,42)(H,40,44);17-18,23-25,27-28,30,40H,2-16,19-22,37H2,1H3,(H,38,41)/b41-35+;39-33+/t25?,26?,27?,29?,30?,32?,37-,38?;23?,24?,25?,27?,28?,30?,35-,36?/m00/s1
InChIKeyQRNNUZDLMIFCIS-LNKQYZFCSA-N
MW1257.71 g/mol
LogP10.57
Rot. Bonds25

About N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide

N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide (PubChem CID 172982090) has the molecular formula C74H108N6O11 and a molecular weight of 1257.71 g/mol. Its IUPAC name is N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide
PubChem CID172982090
Molecular FormulaC74H108N6O11
Molecular Weight1257.71 g/mol
Exact Mass1256.81
IUPAC NameN-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide
SMILESCC(=O)NCCOCCOCCNC(=O)CO/N=C1\CCC2C3CCc4cc(O)c(C56CC7CC(CC(C7)C5)C6)cc4C3CC[C@]12C.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\OCC(=O)NCCOCCOCCN
InChIInChI=1S/C38H55N3O6.C36H53N3O5/c1-24(42)39-9-11-45-13-14-46-12-10-40-36(44)23-47-41-35-6-5-32-30-4-3-28-18-34(43)33(19-31(28)29(30)7-8-37(32,35)2)38-20-25-15-26(21-38)17-27(16-25)22-38;1-35-7-6-27-28(30(35)4-5-33(35)39-44-22-34(41)38-9-11-43-13-12-42-10-8-37)3-2-26-17-32(40)31(18-29(26)27)36-19-23-14-24(20-36)16-25(15-23)21-36/h18-19,25-27,29-30,32,43H,3-17,20-23H2,1-2H3,(H,39,42)(H,40,44);17-18,23-25,27-28,30,40H,2-16,19-22,37H2,1H3,(H,38,41)/b41-35+;39-33+/t25?,26?,27?,29?,30?,32?,37-,38?;23?,24?,25?,27?,28?,30?,35-,36?/m00/s1
InChIKeyQRNNUZDLMIFCIS-LNKQYZFCSA-N
XLogP10.57
TPSA233.88 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001257.71
LogP ≤ 510.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide with MolForge

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Related Compounds

N-[2-[2-[2-[[2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide
CID 172929088
methyl 2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetate
CID 24992809
N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 143475298
(17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11633130
(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10222912
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[2-[2-[2-[[2-[(Z)-[(8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-4-methylpentanamide
CID 177454208
(13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 143475293
(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(8R,9S,13S,14S)-2-tert-butyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 157490712
(13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane
CID 172952562
2-[(E)-[(8S,9R,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetic acid
CID 98083554
(13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 143147661
2-acetamidoethyl (2S)-2-[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 25111703

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?
The IUPAC name of N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide (CID 172982090) is N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide is CC(=O)NCCOCCOCCNC(=O)CO/N=C1\CCC2C3CCc4cc(O)c(C56CC7CC(CC(C7)C5)C6)cc4C3CC[C@]12C.C[C@]12CCC3c4cc(C56CC7CC(CC(C7)C5)C6)c(O)cc4CCC3C1CC/C2=N\OCC(=O)NCCOCCOCCN.
What is the InChIKey of N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?
The InChIKey is QRNNUZDLMIFCIS-LNKQYZFCSA-N. The full InChI is InChI=1S/C38H55N3O6.C36H53N3O5/c1-24(42)39-9-11-45-13-14-46-12-10-40-36(44)23-47-41-35-6-5-32-30-4-3-28-18-34(43)33(19-31(28)29(30)7-8-37(32,35)2)38-20-25-15-26(21-38)17-27(16-25)22-38;1-35-7-6-27-28(30(35)4-5-33(35)39-44-22-34(41)38-9-11-43-13-12-42-10-8-37)3-2-26-17-32(40)31(18-29(26)27)36-19-23-14-24(20-36)16-25(15-23)21-36/h18-19,25-27,29-30,32,43H,3-17,20-23H2,1-2H3,(H,39,42)(H,40,44);17-18,23-25,27-28,30,40H,2-16,19-22,37H2,1H3,(H,38,41)/b41-35+;39-33+/t25?,26?,27?,29?,30?,32?,37-,38?;23?,24?,25?,27?,28?,30?,35-,36?/m00/s1.
What are the key properties of N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide?
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide has a molecular weight of 1257.71 g/mol, XLogP of 10.57, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]-2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetamide;2-[(E)-[(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxy-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide is sourced from PubChem (CID 172982090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).