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

C31H40N2O3 — CID 124905627

IUPAC2-[[(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
SMILESC#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C31H40N2O3/c1-4-31(35)18-14-27-25-11-10-23-20-24(12-16-29(23,2)26(25)13-17-30(27,31)3)33-36-21-28(34)32-19-15-22-8-6-5-7-9-22/h1,5-9,20,25-27,35H,10-19,21H2,2-3H3,(H,32,34)/t25-,26-,27-,29+,30+,31-/m1/s1
InChIKeyKWAQHRNDGOWNGW-AQDTXAMBSA-N
MW488.67 g/mol
LogP5.05
Rot. Bonds6

About 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

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 (PubChem CID 124905627) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID124905627
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name2-[[(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
SMILESC#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C31H40N2O3/c1-4-31(35)18-14-27-25-11-10-23-20-24(12-16-29(23,2)26(25)13-17-30(27,31)3)33-36-21-28(34)32-19-15-22-8-6-5-7-9-22/h1,5-9,20,25-27,35H,10-19,21H2,2-3H3,(H,32,34)/t25-,26-,27-,29+,30+,31-/m1/s1
InChIKeyKWAQHRNDGOWNGW-AQDTXAMBSA-N
XLogP5.05
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[(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
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
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-(pyridin-3-ylmethyl)acetamide
CID 163064573
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8R,9S,10R,13S,14R,17R)-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]oxyacetamide
CID 124905638
N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[[(8S,9S,10R,13R,14R,17R)-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]oxyacetamide
CID 163073082
4-[[[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]methyl]cyclohexane-1-carboxylic acid
CID 4616041
2-[(Z)-[(8S,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]oxyacetic acid
CID 40543457
methyl (2R)-2-[[2-[(E)-[(8S,9R,10R,13R,14R,17R)-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]-2-phenylacetate
CID 124905784
2-[[(10R,13S,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-(furan-2-ylmethyl)acetamide
CID 171146666
2-[[(8R,9S,10S,13R,14R,17R)-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-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethyl]acetamide
CID 163073230
2-[[(10R,13S,17R)-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-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide
CID 75365298

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is KWAQHRNDGOWNGW-AQDTXAMBSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-4-31(35)18-14-27-25-11-10-23-20-24(12-16-29(23,2)26(25)13-17-30(27,31)3)33-36-21-28(34)32-19-15-22-8-6-5-7-9-22/h1,5-9,20,25-27,35H,10-19,21H2,2-3H3,(H,32,34)/t25-,26-,27-,29+,30+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.67 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124905627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).