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

C38H52N2O4 — CID 124905638

IUPACN-[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
SMILESC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C38H52N2O4/c1-6-38(42)19-16-32-30-13-12-28-24-29(14-17-35(28,4)31(30)15-18-36(32,38)5)40-44-25-33(41)39-22-20-37(27-10-8-7-9-11-27)21-23-43-34(2,3)26-37/h1,7-11,24,30-32,42H,12-23,25-26H2,2-5H3,(H,39,41)/t30-,31+,32-,35+,36+,37+,38+/m1/s1
InChIKeyLGDIDFRWJWLEEK-IKHVTZELSA-N
MW600.84 g/mol
LogP6.72
Rot. Bonds7

About 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

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 (PubChem CID 124905638) has the molecular formula C38H52N2O4 and a molecular weight of 600.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID124905638
Molecular FormulaC38H52N2O4
Molecular Weight600.84 g/mol
Exact Mass600.39
IUPAC NameN-[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
SMILESC#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C38H52N2O4/c1-6-38(42)19-16-32-30-13-12-28-24-29(14-17-35(28,4)31(30)15-18-36(32,38)5)40-44-25-33(41)39-22-20-37(27-10-8-7-9-11-27)21-23-43-34(2,3)26-37/h1,7-11,24,30-32,42H,12-23,25-26H2,2-5H3,(H,39,41)/t30-,31+,32-,35+,36+,37+,38+/m1/s1
InChIKeyLGDIDFRWJWLEEK-IKHVTZELSA-N
XLogP6.72
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 56.72
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 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 with MolForge

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Related Compounds

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
N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-[(Z)-[(8S,9R,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]oxyacetamide
CID 124901495
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-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,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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC[C@]5(c6ccccc6)CCOC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is LGDIDFRWJWLEEK-IKHVTZELSA-N. The full InChI is InChI=1S/C38H52N2O4/c1-6-38(42)19-16-32-30-13-12-28-24-29(14-17-35(28,4)31(30)15-18-36(32,38)5)40-44-25-33(41)39-22-20-37(27-10-8-7-9-11-27)21-23-43-34(2,3)26-37/h1,7-11,24,30-32,42H,12-23,25-26H2,2-5H3,(H,39,41)/t30-,31+,32-,35+,36+,37+,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 600.84 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124905638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).