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

C39H55N3O3 — CID 163073230

IUPAC2-[[(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
SMILESC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)N(C)C[C@H]5C)CC[C@@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C39H55N3O3/c1-7-39(44)20-17-34-32-14-13-30-23-31(15-18-36(30,4)33(32)16-19-37(34,39)5)41-45-26-35(43)40-22-21-38(29-11-9-8-10-12-29)24-28(3)42(6)25-27(38)2/h1,8-12,23,27-28,32-34,44H,13-22,24-26H2,2-6H3,(H,40,43)/t27-,28+,32-,33+,34-,36-,37-,38+,39+/m1/s1
InChIKeyACCZPKBWXZLDOB-UHXJWFCKSA-N
MW613.89 g/mol
LogP6.49
Rot. Bonds7

About 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

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 (PubChem CID 163073230) has the molecular formula C39H55N3O3 and a molecular weight of 613.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID163073230
Molecular FormulaC39H55N3O3
Molecular Weight613.89 g/mol
Exact Mass613.42
IUPAC Name2-[[(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
SMILESC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)N(C)C[C@H]5C)CC[C@@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C39H55N3O3/c1-7-39(44)20-17-34-32-14-13-30-23-31(15-18-36(30,4)33(32)16-19-37(34,39)5)41-45-26-35(43)40-22-21-38(29-11-9-8-10-12-29)24-28(3)42(6)25-27(38)2/h1,8-12,23,27-28,32-34,44H,13-22,24-26H2,2-6H3,(H,40,43)/t27-,28+,32-,33+,34-,36-,37-,38+,39+/m1/s1
InChIKeyACCZPKBWXZLDOB-UHXJWFCKSA-N
XLogP6.49
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.89
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,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 with MolForge

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Related Compounds

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
2-[(Z)-[(8R,9S,10R,13S,14S,17S)-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-[(2R,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethyl]acetamide
CID 95372339
2-[(Z)-[(8R,9S,10R,13S,14S,17S)-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-[(2S,4R,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl]ethyl]acetamide
CID 95372338
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
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
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
(3S)-4-[[2-[(E)-[(8S,9R,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]oxyacetyl]amino]-3-phenylbutanoic acid
CID 124900459
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)N(C)C[C@H]5C)CC[C@@]4(C)[C@H]3CC[C@]21C.
What is the InChIKey of 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?
The InChIKey is ACCZPKBWXZLDOB-UHXJWFCKSA-N. The full InChI is InChI=1S/C39H55N3O3/c1-7-39(44)20-17-34-32-14-13-30-23-31(15-18-36(30,4)33(32)16-19-37(34,39)5)41-45-26-35(43)40-22-21-38(29-11-9-8-10-12-29)24-28(3)42(6)25-27(38)2/h1,8-12,23,27-28,32-34,44H,13-22,24-26H2,2-6H3,(H,40,43)/t27-,28+,32-,33+,34-,36-,37-,38+,39+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 613.89 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163073230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).