N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide

C30H42N2O5 — CID 71964024

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
SMILESC[C@]12CCC(=NOCC(=O)NCCc3ccc(O)c(O)c3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C30H42N2O5/c1-28-12-8-21(32-37-18-27(35)31-15-11-19-4-7-25(33)26(34)16-19)17-20(28)5-6-22-23(28)9-13-29(2)24(22)10-14-30(29,3)36/h4,7,16-17,22-24,33-34,36H,5-6,8-15,18H2,1-3H3,(H,31,35)/t22-,23+,24+,28+,29+,30+/m1/s1
InChIKeyMGUKUVBOOIPRDW-MVRZZEOJSA-N
MW510.68 g/mol
LogP4.84
Rot. Bonds6

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide (PubChem CID 71964024) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
PubChem CID71964024
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
SMILESC[C@]12CCC(=NOCC(=O)NCCc3ccc(O)c(O)c3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C30H42N2O5/c1-28-12-8-21(32-37-18-27(35)31-15-11-19-4-7-25(33)26(34)16-19)17-20(28)5-6-22-23(28)9-13-29(2)24(22)10-14-30(29,3)36/h4,7,16-17,22-24,33-34,36H,5-6,8-15,18H2,1-3H3,(H,31,35)/t22-,23+,24+,28+,29+,30+/m1/s1
InChIKeyMGUKUVBOOIPRDW-MVRZZEOJSA-N
XLogP4.84
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide with MolForge

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Related Compounds

2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 163077326
2-[[(10R,13S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 171140969
2-[[(8S,9S,10R,13R,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(2-phenylethyl)acetamide
CID 163050876
2-[[(8R,9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(2-phenylethyl)acetamide
CID 124905627
2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide
CID 163079912
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
CID 162868580
ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
CID 42648881
2-[[(8S,9S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11890417
(2S)-2-hydroxy-4-[[2-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3,3-dimethylbutanoic acid
CID 40824319
2-[[(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 124866898
(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylsulfanylbutanoic acid
CID 94849201
5-[[2-[(17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]pentanoic acid
CID 3722710

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide (CID 71964024) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide is C[C@]12CCC(=NOCC(=O)NCCc3ccc(O)c(O)c3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide?
The InChIKey is MGUKUVBOOIPRDW-MVRZZEOJSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-28-12-8-21(32-37-18-27(35)31-15-11-19-4-7-25(33)26(34)16-19)17-20(28)5-6-22-23(28)9-13-29(2)24(22)10-14-30(29,3)36/h4,7,16-17,22-24,33-34,36H,5-6,8-15,18H2,1-3H3,(H,31,35)/t22-,23+,24+,28+,29+,30+/m1/s1.
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide has a molecular weight of 510.68 g/mol, XLogP of 4.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide is sourced from PubChem (CID 71964024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).