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

C36H52N2O4 — CID 124901495

IUPACN-[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
SMILESCC1(C)C[C@](CCNC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@@]3(C)CC2)(c2ccccc2)CCO1
InChIInChI=1S/C36H52N2O4/c1-33(2)24-36(19-21-41-33,25-8-6-5-7-9-25)18-20-37-32(40)23-42-38-27-14-16-34(3)26(22-27)10-11-28-29-12-13-31(39)35(29,4)17-15-30(28)34/h5-9,22,28-31,39H,10-21,23-24H2,1-4H3,(H,37,40)/b38-27-/t28-,29+,30-,31+,34+,35+,36-/m1/s1
InChIKeyVZPAJJOLRAYDSO-XKIRUZMCSA-N
MW576.82 g/mol
LogP6.72
Rot. Bonds7

About 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

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 (PubChem CID 124901495) has the molecular formula C36H52N2O4 and a molecular weight of 576.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID124901495
Molecular FormulaC36H52N2O4
Molecular Weight576.82 g/mol
Exact Mass576.39
IUPAC NameN-[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
SMILESCC1(C)C[C@](CCNC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@@]3(C)CC2)(c2ccccc2)CCO1
InChIInChI=1S/C36H52N2O4/c1-33(2)24-36(19-21-41-33,25-8-6-5-7-9-25)18-20-37-32(40)23-42-38-27-14-16-34(3)26(22-27)10-11-28-29-12-13-31(39)35(29,4)17-15-30(28)34/h5-9,22,28-31,39H,10-21,23-24H2,1-4H3,(H,37,40)/b38-27-/t28-,29+,30-,31+,34+,35+,36-/m1/s1
InChIKeyVZPAJJOLRAYDSO-XKIRUZMCSA-N
XLogP6.72
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
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'}

Analyze 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 with MolForge

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Related Compounds

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-[(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,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
4-[[2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-phenylbutanoic acid
CID 74808648
(3R)-4-[[2-[(E)-[(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]oxyacetyl]amino]-3-phenylbutanoic acid
CID 99575146
(2S)-2-[[2-[[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetic acid
CID 124866816
(2R)-2-[[2-[(Z)-[(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]oxyacetyl]amino]-2-phenylacetic acid
CID 125037117
2-[(E)-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 124899203
(2R,3R)-3-hydroxy-2-[[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]oxyacetyl]amino]-3-phenylpropanoic acid
CID 99575492
2-[(Z)-[(10R,13S)-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-(pyridin-2-ylmethyl)acetamide
CID 42648561

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C[C@](CCNC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@@]3(C)CC2)(c2ccccc2)CCO1.
What is the InChIKey of 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?
The InChIKey is VZPAJJOLRAYDSO-XKIRUZMCSA-N. The full InChI is InChI=1S/C36H52N2O4/c1-33(2)24-36(19-21-41-33,25-8-6-5-7-9-25)18-20-37-32(40)23-42-38-27-14-16-34(3)26(22-27)10-11-28-29-12-13-31(39)35(29,4)17-15-30(28)34/h5-9,22,28-31,39H,10-21,23-24H2,1-4H3,(H,37,40)/b38-27-/t28-,29+,30-,31+,34+,35+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 576.82 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-[(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 is sourced from PubChem (CID 124901495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).