2-[[(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-3-ylmethyl)acetamide

C27H37N3O3 — CID 171141076

IUPAC2-[[(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-3-ylmethyl)acetamide
SMILESC[C@]12CCC3C(CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@@]43C)C1CCC2O
InChIInChI=1S/C27H37N3O3/c1-26-11-9-20(30-33-17-25(32)29-16-18-4-3-13-28-15-18)14-19(26)5-6-21-22-7-8-24(31)27(22,2)12-10-23(21)26/h3-4,13-15,21-24,31H,5-12,16-17H2,1-2H3,(H,29,32)/t21?,22?,23?,24?,26-,27-/m0/s1
InChIKeyTYKFEXUMKYRDSZ-BFJOXKSISA-N
MW451.61 g/mol
LogP4.39
Rot. Bonds5

About 2-[[(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-3-ylmethyl)acetamide

2-[[(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-3-ylmethyl)acetamide (PubChem CID 171141076) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 2-[[(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-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[(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-3-ylmethyl)acetamide
PubChem CID171141076
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name2-[[(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-3-ylmethyl)acetamide
SMILESC[C@]12CCC3C(CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@@]43C)C1CCC2O
InChIInChI=1S/C27H37N3O3/c1-26-11-9-20(30-33-17-25(32)29-16-18-4-3-13-28-15-18)14-19(26)5-6-21-22-7-8-24(31)27(22,2)12-10-23(21)26/h3-4,13-15,21-24,31H,5-12,16-17H2,1-2H3,(H,29,32)/t21?,22?,23?,24?,26-,27-/m0/s1
InChIKeyTYKFEXUMKYRDSZ-BFJOXKSISA-N
XLogP4.39
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.39
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 2-[[(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-3-ylmethyl)acetamide with MolForge

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Related Compounds

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
2-[(Z)-[(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-(pyridin-3-ylmethyl)acetamide
CID 163358675
2-[(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 74808497
2-[[(8S,9S,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-(pyridin-3-ylmethyl)acetamide
CID 124905671
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
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
2-[[(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-(1H-imidazol-5-yl)ethyl]acetamide
CID 139031555
methyl (2S)-2-[[2-[[(8S,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-phenylpropanoate
CID 163070975
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(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-3-ylmethyl)acetamide?
The IUPAC name of 2-[[(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-3-ylmethyl)acetamide (CID 171141076) is 2-[[(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-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[(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-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[(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-3-ylmethyl)acetamide is C[C@]12CCC3C(CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@@]43C)C1CCC2O.
What is the InChIKey of 2-[[(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-3-ylmethyl)acetamide?
The InChIKey is TYKFEXUMKYRDSZ-BFJOXKSISA-N. The full InChI is InChI=1S/C27H37N3O3/c1-26-11-9-20(30-33-17-25(32)29-16-18-4-3-13-28-15-18)14-19(26)5-6-21-22-7-8-24(31)27(22,2)12-10-23(21)26/h3-4,13-15,21-24,31H,5-12,16-17H2,1-2H3,(H,29,32)/t21?,22?,23?,24?,26-,27-/m0/s1.
What are the key properties of 2-[[(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-3-ylmethyl)acetamide?
2-[[(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-3-ylmethyl)acetamide has a molecular weight of 451.61 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(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-3-ylmethyl)acetamide is sourced from PubChem (CID 171141076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).